4112-4170 Screening compound: dimethyl 5-({2-[(3-allyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-3-methyl-2,4-thiophenedicarboxylate

4112-4170 Screening compound: dimethyl 5-({2-[(3-allyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-3-methyl-2,4-thiophenedicarboxylate
4112-4170 Screening compound: dimethyl 5-({2-[(3-allyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-3-methyl-2,4-thiophenedicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-4170
dimethyl 5-({2-[(3-allyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-3-methyl-2,4-thiophenedicarboxylate

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

4112-4170

Molecular Formula

C24H25N3O6S3 (C24 H25 N3 O6 S3)

Compound Name

dimethyl 5-({2-[(3-allyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-3-methyl-2,4-thiophenedicarboxylate

IUPAC name

24-dimethyl 3-methyl-5-(2-{[3-oxo-4-(prop-2-en-1-yl)-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-5-yl]sulfanyl}acetamido)thiophene-24-dicarboxylate

SMILES

Cc1c(C(OC)=O)sc(NC(CSC(N2CC=C)=Nc(sc3c4CCCC3)c4C2=O)=O)c1C(OC)=O

InChI

InChI=1S/C24H25N3O6S3/c1-5-10-27-21(29)17-13-8-6-7-9-14(13)35-20(17)26-24(27)34-11-15(28)25-19-16(22(30)32-3)12(2)18(36-19)23(31)33-4/h5H,1,6-11H2,2-4H3,(H,25,28)

InChI Key

AGAOKMRCMRTKSM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02330437

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

547.68

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.138

Distribution Coefficient, logD

2.482

Water Solubility, LogSw

-4.23

Polar Surface Area

91.135

Acid Dissociation Constant (pKa)

5.75

Base Dissociation Constant (pKb)

-3.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

4112-4170 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4112-4170 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-4170?
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What is the minimum amount of 4112-4170 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-4170
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-4170
  • 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 4112-4170 available by request