C777-1110 Screening compound: methyl 2-ethyl-4-{2-[(4-methylbenzyl)amino]-2-oxoethyl}-4H-thieno[3,2-b]pyrrole-5-carboxylate

C777-1110 Screening compound: methyl 2-ethyl-4-{2-[(4-methylbenzyl)amino]-2-oxoethyl}-4H-thieno[3,2-b]pyrrole-5-carboxylate
C777-1110 Screening compound: methyl 2-ethyl-4-{2-[(4-methylbenzyl)amino]-2-oxoethyl}-4H-thieno[3,2-b]pyrrole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C777-1110
methyl 2-ethyl-4-{2-[(4-methylbenzyl)amino]-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

C777-1110

Molecular Formula

C20H22N2O3S (C20 H22 N2 O3 S)

Compound Name

methyl 2-ethyl-4-{2-[(4-methylbenzyl)amino]-2-oxoethyl}-4H-thieno[3,2-b]pyrrole-5-carboxylate

IUPAC name

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

SMILES

CCc1cc(n(CC(NCc2ccc(C)cc2)=O)c(C(OC)=O)c2)c2s1

InChI

InChI=1S/C20H22N2O3S/c1-4-15-9-16-18(26-15)10-17(20(24)25-3)22(16)12-19(23)21-11-14-7-5-13(2)6-8-14/h5-10H,4,11-12H2,1-3H3,(H,21,23)

InChI Key

BOLQHSCGCHMULS-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.068

Distribution Coefficient, logD

4.068

Water Solubility, LogSw

-4.02

Polar Surface Area

47.356

Acid Dissociation Constant (pKa)

12.90

Base Dissociation Constant (pKb)

-1.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

C777-1110 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 C777-1110 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C777-1110?
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What is the minimum amount of C777-1110 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C777-1110
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C777-1110
  • 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 C777-1110 available by request