2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H17ClN2OS2 — CID 46838819

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccsc1)CCCC2
InChIInChI=1S/C22H17ClN2OS2/c23-16-7-5-14(6-8-16)20(26)13-28-22-18(11-24)21(15-9-10-27-12-15)17-3-1-2-4-19(17)25-22/h5-10,12H,1-4,13H2
InChIKeyQQDBKMMYZYHGKO-UHFFFAOYSA-N
MW424.98 g/mol
LogP6.19
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 46838819) has the molecular formula C22H17ClN2OS2 and a molecular weight of 424.98 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID46838819
Molecular FormulaC22H17ClN2OS2
Molecular Weight424.98 g/mol
Exact Mass424.05
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccsc1)CCCC2
InChIInChI=1S/C22H17ClN2OS2/c23-16-7-5-14(6-8-16)20(26)13-28-22-18(11-24)21(15-9-10-27-12-15)17-3-1-2-4-19(17)25-22/h5-10,12H,1-4,13H2
InChIKeyQQDBKMMYZYHGKO-UHFFFAOYSA-N
XLogP6.19
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.98
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-Amino-6-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-4-(3-thienyl)pyridine-3,5-dicarbonitrile
CID 46838967
6-(4-Chlorophenyl)-2-{[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl}nicotinonitrile
CID 4460950
2-[(2-Oxo-2-phenylethyl)thio]-6-(2-thienyl)-4-(trifluoromethyl)-3-pyridinecarbonitrile
CID 1240389
(3-Amino-4-(thiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)(4-chlorophenyl)methanone
CID 1553414
2-[(2-Oxo-2-phenylethyl)sulfanyl]-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1068796
2-[2-(3-Chloro-phenyl)-2-oxo-ethylsulfanyl]-6-phenyl-nicotinonitrile
CID 1105521
6-Cyclopropyl-2-{[2-oxo-2-(2-thienyl)ethyl]thio}-4-phenylnicotinonitrile
CID 1347475
2-((2-Oxo-2-phenylethyl)thio)-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1402129
2-[(4-Chlorophenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2746693
2-[2-(3,4-Difluorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2746701
2-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 5716606
2-[(4-Chlorobenzyl)sulfanyl]-4-(3-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 46838817

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 46838819) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccsc1)CCCC2.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is QQDBKMMYZYHGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2OS2/c23-16-7-5-14(6-8-16)20(26)13-28-22-18(11-24)21(15-9-10-27-12-15)17-3-1-2-4-19(17)25-22/h5-10,12H,1-4,13H2.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 424.98 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 46838819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).