C071-0167 Screening compound: methyl 2-(3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanamido)benzoate

C071-0167 Screening compound: methyl 2-(3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanamido)benzoate
C071-0167 Screening compound: methyl 2-(3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C071-0167
methyl 2-(3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanamido)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

C071-0167

Molecular Formula

C20H16F3N3O5S2 (C20 H16 F3 N3 O5 S2)

Compound Name

methyl 2-(3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanamido)benzoate

IUPAC name

methyl 2-(3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanamido)benzoate

SMILES

COC(c(cccc1)c1NC(CCS(c1nc(-c2cccs2)cc(C(F)(F)F)n1)(=O)=O)=O)=O

InChI

InChI=1S/C20H16F3N3O5S2/c1-31-18(28)12-5-2-3-6-13(12)24-17(27)8-10-33(29,30)19-25-14(15-7-4-9-32-15)11-16(26-19)20(21,22)23/h2-7,9,11H,8,10H2,1H3,(H,24,27)

InChI Key

UUZDXJQFHLQDMC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06164080

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.49

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.470

Distribution Coefficient, logD

3.454

Water Solubility, LogSw

-3.90

Polar Surface Area

91.496

Acid Dissociation Constant (pKa)

8.81

Base Dissociation Constant (pKb)

-3.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

C071-0167 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C071-0167 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C071-0167?
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What is the minimum amount of C071-0167 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C071-0167
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C071-0167
  • 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 C071-0167 available by request