C258-0637 Screening compound: ethyl 4-({2-[2,4-dioxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetyl}amino)benzoate

C258-0637 Screening compound: ethyl 4-({2-[2,4-dioxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetyl}amino)benzoate
C258-0637 Screening compound: ethyl 4-({2-[2,4-dioxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C258-0637
ethyl 4-({2-[2,4-dioxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetyl}amino)benzoate

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

C258-0637

Molecular Formula

C27H25N3O5S (C27 H25 N3 O5 S)

Compound Name

ethyl 4-({2-[2,4-dioxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetyl}amino)benzoate

IUPAC name

ethyl 4-(2-{35-dioxo-4-phenyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-dien-6-yl}acetamido)benzoate

SMILES

CCOC(c(cc1)ccc1NC(CN(c(sc1c2CCCC1)c2C(N1c2ccccc2)=O)C1=O)=O)=O

InChI

InChI=1S/C27H25N3O5S/c1-2-35-26(33)17-12-14-18(15-13-17)28-22(31)16-29-25-23(20-10-6-7-11-21(20)36-25)24(32)30(27(29)34)19-8-4-3-5-9-19/h3-5,8-9,12-15H,2,6-7,10-11,16H2,1H3,(H,28,31)

InChI Key

GRWVVYPALZKVAB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14736933

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.58

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.942

Distribution Coefficient, logD

4.942

Water Solubility, LogSw

-4.64

Polar Surface Area

74.931

Acid Dissociation Constant (pKa)

11.33

Base Dissociation Constant (pKb)

-0.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

C258-0637 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C258-0637 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C258-0637?
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What is the minimum amount of C258-0637 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C258-0637
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C258-0637
  • 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 C258-0637 available by request