4112-0941 Screening compound: ethyl 6-methyl-2-({2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

4112-0941 Screening compound: ethyl 6-methyl-2-({2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
4112-0941 Screening compound: ethyl 6-methyl-2-({2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-0941
ethyl 6-methyl-2-({2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4112-0941

Molecular Formula

C30H31N3O4S3 (C30 H31 N3 O4 S3)

Compound Name

ethyl 6-methyl-2-({2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 6-methyl-2-[2-({3-oxo-4-phenyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-5-yl}sulfanyl)acetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSC(N2c3ccccc3)=Nc(sc3c4CCCC3)c4C2=O)=O)sc2c1CCC(C)C2)=O

InChI

InChI=1S/C30H31N3O4S3/c1-3-37-29(36)25-20-14-13-17(2)15-22(20)40-27(25)31-23(34)16-38-30-32-26-24(19-11-7-8-12-21(19)39-26)28(35)33(30)18-9-5-4-6-10-18/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3,(H,31,34)/t17-/m1/s1

InChI Key

YUORUQAMXGSGLP-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD02361515

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

593.79

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.427

Distribution Coefficient, logD

4.686

Water Solubility, LogSw

-5.66

Polar Surface Area

68.600

Acid Dissociation Constant (pKa)

5.67

Base Dissociation Constant (pKb)

-0.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

4112-0941 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with 4112-0941 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-0941?
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What is the minimum amount of 4112-0941 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-0941
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-0941
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4112-0941 available by request