C777-0310 Screening compound: methyl 4-{2-[3-(methylsulfanyl)anilino]-2-oxoethyl}-4H-thieno[3,2-b]pyrrole-5-carboxylate

C777-0310 Screening compound: methyl 4-{2-[3-(methylsulfanyl)anilino]-2-oxoethyl}-4H-thieno[3,2-b]pyrrole-5-carboxylate
C777-0310 Screening compound: methyl 4-{2-[3-(methylsulfanyl)anilino]-2-oxoethyl}-4H-thieno[3,2-b]pyrrole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C777-0310
methyl 4-{2-[3-(methylsulfanyl)anilino]-2-oxoethyl}-4H-thieno[3,2-b]pyrrole-5-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

C777-0310

Molecular Formula

C17H16N2O3S2 (C17 H16 N2 O3 S2)

Compound Name

methyl 4-{2-[3-(methylsulfanyl)anilino]-2-oxoethyl}-4H-thieno[3,2-b]pyrrole-5-carboxylate

IUPAC name

methyl 4-({[3-(methylsulfanyl)phenyl]carbamoyl}methyl)-4H-thieno[32-b]pyrrole-5-carboxylate

SMILES

COC(c1cc(scc2)c2n1CC(Nc1cc(SC)ccc1)=O)=O

InChI

InChI=1S/C17H16N2O3S2/c1-22-17(21)14-9-15-13(6-7-24-15)19(14)10-16(20)18-11-4-3-5-12(8-11)23-2/h3-9H,10H2,1-2H3,(H,18,20)

InChI Key

XWMWJFQSGCBJHN-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.617

Distribution Coefficient, logD

3.617

Water Solubility, LogSw

-3.81

Polar Surface Area

46.034

Acid Dissociation Constant (pKa)

12.23

Base Dissociation Constant (pKb)

0.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.65

C777-0310 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C777-0310 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C777-0310?
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What is the minimum amount of C777-0310 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C777-0310
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C777-0310
  • 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 C777-0310 available by request