2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile

C20H13ClN2OS — CID 1105521

IUPAC2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccccc2)nc1SCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H13ClN2OS/c21-17-8-4-7-15(11-17)19(24)13-25-20-16(12-22)9-10-18(23-20)14-5-2-1-3-6-14/h1-11H,13H2
InChIKeyMPEGLWBXHIPUPZ-UHFFFAOYSA-N
MW364.86 g/mol
LogP5.25
Rot. Bonds5

About 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile

2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile (PubChem CID 1105521) has the molecular formula C20H13ClN2OS and a molecular weight of 364.86 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile
PubChem CID1105521
Molecular FormulaC20H13ClN2OS
Molecular Weight364.86 g/mol
Exact Mass364.04
IUPAC Name2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccccc2)nc1SCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H13ClN2OS/c21-17-8-4-7-15(11-17)19(24)13-25-20-16(12-22)9-10-18(23-20)14-5-2-1-3-6-14/h1-11H,13H2
InChIKeyMPEGLWBXHIPUPZ-UHFFFAOYSA-N
XLogP5.25
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.86
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-Chloro-phenyl)-3-cyano-6-phenyl-pyridin-2-ylsulfanyl]-acetic acid
CID 1117435
2-(Benzylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1893077
6-Methyl-2-((2-oxo-2-phenylethyl)sulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 569520
2-{[2-(4-Methylphenyl)-2-oxoethyl]sulfanyl}-6-phenylpyridine-3-carbonitrile
CID 690226
2-[2-(2,4-Dichloro-phenyl)-2-oxo-ethylsulfanyl]-4,6-dimethyl-nicotinonitrile
CID 1416207
6-(4-Chlorophenyl)-2-{[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl}nicotinonitrile
CID 4460950
4,6-Dimethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carbonitrile
CID 570011
2-((2-Oxo-2-phenylethyl)thio)-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1402129
2-(2,6-Dichloro-benzylsulfanyl)-6-formyl-nicotinonitrile
CID 44371149
2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-4-(3-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 46838819
2-{[2-(3,4-Dichlorophenyl)-2-oxoethyl]sulfanyl}-4,6-dimethylnicotinonitrile
CID 1047162
4,5,6-Trimethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carbonitrile
CID 713788

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile (CID 1105521) is 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile is N#Cc1ccc(-c2ccccc2)nc1SCC(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile?
The InChIKey is MPEGLWBXHIPUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2OS/c21-17-8-4-7-15(11-17)19(24)13-25-20-16(12-22)9-10-18(23-20)14-5-2-1-3-6-14/h1-11H,13H2.
What are the key properties of 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile?
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile has a molecular weight of 364.86 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 1105521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).