2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C21H18ClN3OS — CID 57328936

IUPAC2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1nccnc1-c1ccccc1Cl)N1CCCc2ccccc21
InChIInChI=1S/C21H18ClN3OS/c22-17-9-3-2-8-16(17)20-21(24-12-11-23-20)27-14-19(26)25-13-5-7-15-6-1-4-10-18(15)25/h1-4,6,8-12H,5,7,13-14H2
InChIKeyFHCBEBKTJAQOSL-UHFFFAOYSA-N
MW395.92 g/mol
LogP4.87
Rot. Bonds4

About 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 57328936) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID57328936
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CSc1nccnc1-c1ccccc1Cl)N1CCCc2ccccc21
InChIInChI=1S/C21H18ClN3OS/c22-17-9-3-2-8-16(17)20-21(24-12-11-23-20)27-14-19(26)25-13-5-7-15-6-1-4-10-18(15)25/h1-4,6,8-12H,5,7,13-14H2
InChIKeyFHCBEBKTJAQOSL-UHFFFAOYSA-N
XLogP4.87
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 57328936) is 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(CSc1nccnc1-c1ccccc1Cl)N1CCCc2ccccc21.
What is the InChIKey of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is FHCBEBKTJAQOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c22-17-9-3-2-8-16(17)20-21(24-12-11-23-20)27-14-19(26)25-13-5-7-15-6-1-4-10-18(15)25/h1-4,6,8-12H,5,7,13-14H2.
What are the key properties of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 395.92 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 57328936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).