6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile

C21H17N3OS — CID 3340967

IUPAC6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
SMILESCc1ccccc1C1C(C#N)=C(SCc2ccccc2)NC(=O)C1C#N
InChIInChI=1S/C21H17N3OS/c1-14-7-5-6-10-16(14)19-17(11-22)20(25)24-21(18(19)12-23)26-13-15-8-3-2-4-9-15/h2-10,17,19H,13H2,1H3,(H,24,25)
InChIKeyNBCDHRJSGGKJIB-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.02
Rot. Bonds4

About 6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile

6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile (PubChem CID 3340967) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
PubChem CID3340967
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
SMILESCc1ccccc1C1C(C#N)=C(SCc2ccccc2)NC(=O)C1C#N
InChIInChI=1S/C21H17N3OS/c1-14-7-5-6-10-16(14)19-17(11-22)20(25)24-21(18(19)12-23)26-13-15-8-3-2-4-9-15/h2-10,17,19H,13H2,1H3,(H,24,25)
InChIKeyNBCDHRJSGGKJIB-UHFFFAOYSA-N
XLogP4.02
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_E(4)', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
CID 7127246
methyl (3R,4S)-5-cyano-6-ethylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 746239
methyl (3S,4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1037738
methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3710151
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42498042
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126310019
(3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
CID 700735
methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456584
ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 7768481
methyl (3R,4S)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126150358
methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126316713
methyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126338888

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile (CID 3340967) is 6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile is Cc1ccccc1C1C(C#N)=C(SCc2ccccc2)NC(=O)C1C#N.
What is the InChIKey of 6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is NBCDHRJSGGKJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-14-7-5-6-10-16(14)19-17(11-22)20(25)24-21(18(19)12-23)26-13-15-8-3-2-4-9-15/h2-10,17,19H,13H2,1H3,(H,24,25).
What are the key properties of 6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile?
6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 359.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 3340967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).