3389-0656 Screening compound: 1-{4,4-dimethyl-8-nitro-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}-3-methylbutan-1-one

3389-0656 Screening compound: 1-{4,4-dimethyl-8-nitro-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}-3-methylbutan-1-one
3389-0656 Screening compound: 1-{4,4-dimethyl-8-nitro-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}-3-methylbutan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3389-0656
1-{4,4-dimethyl-8-nitro-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}-3-methylbutan-1-one

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

3389-0656

Molecular Formula

C17H18N2O3S3 (C17 H18 N2 O3 S3)

Compound Name

1-{4,4-dimethyl-8-nitro-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}-3-methylbutan-1-one

IUPAC name

1-{44-dimethyl-8-nitro-1-sulfanylidene-1H4H5H-[12]dithiolo[34-c]quinolin-5-yl}-3-methylbutan-1-one

SMILES

CC(C)CC(N(C1(C)C)c(ccc([N+]([O-])=O)c2)c2C2=C1SSC2=S)=O

InChI

InChI=1S/C17H18N2O3S3/c1-9(2)7-13(20)18-12-6-5-10(19(21)22)8-11(12)14-15(17(18,3)4)24-25-16(14)23/h5-6,8-9H,7H2,1-4H3

InChI Key

PANKJNLGLQVTQK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00627099

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.54

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.328

Distribution Coefficient, logD

4.328

Water Solubility, LogSw

-4.42

Polar Surface Area

47.560

Acid Dissociation Constant (pKa)

23.81

Base Dissociation Constant (pKb)

-6.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.20

3389-0656 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 3389-0656 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3389-0656?
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What is the minimum amount of 3389-0656 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3389-0656
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3389-0656
  • 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 3389-0656 available by request