C777-1130 Screening compound: methyl 4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2-ethyl-4H-thieno[3,2-b]pyrrole-5-carboxylate

C777-1130 Screening compound: methyl 4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2-ethyl-4H-thieno[3,2-b]pyrrole-5-carboxylate
C777-1130 Screening compound: methyl 4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2-ethyl-4H-thieno[3,2-b]pyrrole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C777-1130
methyl 4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2-ethyl-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

C777-1130

Molecular Formula

C20H21ClN2O5S (C20 H21 ClN2 O5 S)

Compound Name

methyl 4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2-ethyl-4H-thieno[3,2-b]pyrrole-5-carboxylate

IUPAC name

methyl 4-{[(5-chloro-24-dimethoxyphenyl)carbamoyl]methyl}-2-ethyl-4H-thieno[32-b]pyrrole-5-carboxylate

SMILES

CCc1cc(n(CC(Nc(c(OC)c2)cc(Cl)c2OC)=O)c(C(OC)=O)c2)c2s1

InChI

InChI=1S/C20H21ClN2O5S/c1-5-11-6-14-18(29-11)8-15(20(25)28-4)23(14)10-19(24)22-13-7-12(21)16(26-2)9-17(13)27-3/h6-9H,5,10H2,1-4H3,(H,22,24)

InChI Key

YLFMRWHMCAAZPH-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.92

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.366

Distribution Coefficient, logD

4.348

Water Solubility, LogSw

-4.45

Polar Surface Area

60.597

Acid Dissociation Constant (pKa)

8.77

Base Dissociation Constant (pKb)

-0.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

C777-1130 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 C777-1130 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C777-1130?
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What is the minimum amount of C777-1130 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C777-1130
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C777-1130
  • 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 C777-1130 available by request