1988-0903 Screening compound: butyl 3-({[(4-chlorophenyl)formamido]methanethioyl}amino)benzoate

1988-0903 Screening compound: butyl 3-({[(4-chlorophenyl)formamido]methanethioyl}amino)benzoate
1988-0903 Screening compound: butyl 3-({[(4-chlorophenyl)formamido]methanethioyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1988-0903
butyl 3-({[(4-chlorophenyl)formamido]methanethioyl}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

1988-0903

Molecular Formula

C19H19ClN2O3S (C19 H19 ClN2 O3 S)

Compound Name

butyl 3-({[(4-chlorophenyl)formamido]methanethioyl}amino)benzoate

IUPAC name

butyl 3-({[(4-chlorophenyl)formamido]methanethioyl}amino)benzoate

SMILES

CCCCOC(c1cccc(NC(NC(c(cc2)ccc2Cl)=O)=S)c1)=O

InChI

InChI=1S/C19H19ClN2O3S/c1-2-3-11-25-18(24)14-5-4-6-16(12-14)21-19(26)22-17(23)13-7-9-15(20)10-8-13/h4-10,12H,2-3,11H2,1H3,(H2,21,22,23,26)

InChI Key

FCCBFRPDCUTHFD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01181321

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.89

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.765

Distribution Coefficient, logD

5.757

Water Solubility, LogSw

-5.96

Polar Surface Area

54.288

Acid Dissociation Constant (pKa)

9.17

Base Dissociation Constant (pKb)

-5.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

1988-0903 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 1988-0903 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1988-0903?
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What is the minimum amount of 1988-0903 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1988-0903
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1988-0903
  • 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 1988-0903 available by request