C202-3257 Screening compound: 7,7-dimethyl-5-oxo-2-sulfanylidene-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

C202-3257 Screening compound: 7,7-dimethyl-5-oxo-2-sulfanylidene-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
C202-3257 Screening compound: 7,7-dimethyl-5-oxo-2-sulfanylidene-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound C202-3257
7,7-dimethyl-5-oxo-2-sulfanylidene-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

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

C202-3257

Molecular Formula

C12H12N2OS (C12 H12 N2 OS)

Compound Name

7,7-dimethyl-5-oxo-2-sulfanylidene-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

77-dimethyl-5-oxo-2-sulfanylidene-125678-hexahydroquinoline-3-carbonitrile

SMILES

CC(C)(C1)CC(NC(C(C#N)=C2)=S)=C2C1=O

InChI

InChI=1S/C12H12N2OS/c1-12(2)4-9-8(10(15)5-12)3-7(6-13)11(16)14-9/h3H,4-5H2,1-2H3,(H,14,16)

InChI Key

ZVBVJGPOTJDKCP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01541461

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

232.31

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

1.807

Distribution Coefficient, logD

-3.805

Water Solubility, LogSw

-2.49

Polar Surface Area

42.309

Acid Dissociation Constant (pKa)

1.79

Base Dissociation Constant (pKb)

-3.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.70

C202-3257 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 C202-3257 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C202-3257?
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What is the minimum amount of C202-3257 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C202-3257
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C202-3257
  • 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 C202-3257 available by request