2-[(4-chlorophenyl)methylsulfanyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile

C17H13ClN2OS — CID 700030

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1ccc(Cl)cc1)CCCC2=O
InChIInChI=1S/C17H13ClN2OS/c18-13-6-4-11(5-7-13)10-22-17-12(9-19)8-14-15(20-17)2-1-3-16(14)21/h4-8H,1-3,10H2
InChIKeyHNWJWLXNHDPOPQ-UHFFFAOYSA-N
MW328.82 g/mol
LogP4.42
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfanyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile

2-[(4-chlorophenyl)methylsulfanyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile (PubChem CID 700030) has the molecular formula C17H13ClN2OS and a molecular weight of 328.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
PubChem CID700030
Molecular FormulaC17H13ClN2OS
Molecular Weight328.82 g/mol
Exact Mass328.04
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1ccc(Cl)cc1)CCCC2=O
InChIInChI=1S/C17H13ClN2OS/c18-13-6-4-11(5-7-13)10-22-17-12(9-19)8-14-15(20-17)2-1-3-16(14)21/h4-8H,1-3,10H2
InChIKeyHNWJWLXNHDPOPQ-UHFFFAOYSA-N
XLogP4.42
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7,7-Dimethyl-2-methylsulfanyl-5-oxo-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 3137550
2-(Benzylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1893077
2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 720466
2-(4-Chloro-benzylsulfanyl)-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 697581
5-Acetyl-2-(2-cyano-benzylsulfanyl)-6-methyl-nicotinonitrile
CID 792263
2-[2-(2,4-Dichloro-phenyl)-2-oxo-ethylsulfanyl]-4,6-dimethyl-nicotinonitrile
CID 1416207
Methyl [(3-cyano-5-oxo-5,6,7,8-tetrahydro-2-quinolinyl)thio]acetate
CID 2941982
2-[(4-Chlorobenzyl)sulfanyl]-3-quinolinecarbaldehyde
CID 3448294
6-(4-Chlorophenyl)-2-{[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl}nicotinonitrile
CID 4460950
5-Acetyl-2-(benzylsulfanyl)-6-methylnicotinonitrile
CID 563832
2-[2-(4-Chloro-phenyl)-2-oxo-ethylsulfanyl]-4,6-dimethyl-nicotinamide
CID 606916
2-((3-Cyano-7,7-dimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl)acetamide
CID 983955

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile (CID 700030) is 2-[(4-chlorophenyl)methylsulfanyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile is N#Cc1cc2c(nc1SCc1ccc(Cl)cc1)CCCC2=O.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
The InChIKey is HNWJWLXNHDPOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OS/c18-13-6-4-11(5-7-13)10-22-17-12(9-19)8-14-15(20-17)2-1-3-16(14)21/h4-8H,1-3,10H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile?
2-[(4-chlorophenyl)methylsulfanyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile has a molecular weight of 328.82 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile is sourced from PubChem (CID 700030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).