3535-0301 Screening compound: 2-(cyanosulfanyl)-1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one
Chemical Structure Depiction of ChemDiv screening compound 3535-0301
2-(cyanosulfanyl)-1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-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
3535-0301
Molecular Formula
C17H16N2O2S4 (C17 H16 N2 O2 S4)
Compound Name
2-(cyanosulfanyl)-1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one
IUPAC name
2-(cyanosulfanyl)-1-{8-ethoxy-44-dimethyl-1-sulfanylidene-1H4H5H-[12]dithiolo[34-c]quinolin-5-yl}ethan-1-one
SMILES
CCOc(cc1)cc(C2=C(C3(C)C)SSC2=S)c1N3C(CSC#N)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
408.59
Hydrogen Bond Acceptors Count
9.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
6.00
Number of Nitrogen and Oxygen Atoms
4
Partition Coefficient, logP
3.680
Distribution Coefficient, logD
3.680
Water Solubility, LogSw
-4.00
Polar Surface Area
39.099
Acid Dissociation Constant (pKa)
23.63
Base Dissociation Constant (pKb)
-3.21
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
35.30
3535-0301 in Drug Discovery
Included in Screening Libraries
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
?ysteine Targeted Covalent Library (39471 compounds)
Included in 1.7M Stock Database
References: we are preparing a list of scientific research reports with 3535-0301 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)