5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile

C22H19N3O3S2 — CID 2862253

IUPAC5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O3S2/c1-14-20(15(2)26)21(16-7-6-8-17(11-16)25(27)28)19(12-23)22(24-14)30-13-29-18-9-4-3-5-10-18/h3-11,21,24H,13H2,1-2H3
InChIKeyUUVCJVABFMWPID-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.36
Rot. Bonds7

About 5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile

5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile (PubChem CID 2862253) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
PubChem CID2862253
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC Name5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O3S2/c1-14-20(15(2)26)21(16-7-6-8-17(11-16)25(27)28)19(12-23)22(24-14)30-13-29-18-9-4-3-5-10-18/h3-11,21,24H,13H2,1-2H3
InChIKeyUUVCJVABFMWPID-UHFFFAOYSA-N
XLogP5.36
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
(4S)-5-acetyl-2-benzylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1358071
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 29178985
(4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1133919
(4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 51564397
2-hydroxyethyl (4S)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842388
2-cyanoethyl (4R)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842387
(4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 1357682
(4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 98368301
(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1357924
(4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357837
(4R)-5-acetyl-2-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357829

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile (CID 2862253) is 5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is UUVCJVABFMWPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-14-20(15(2)26)21(16-7-6-8-17(11-16)25(27)28)19(12-23)22(24-14)30-13-29-18-9-4-3-5-10-18/h3-11,21,24H,13H2,1-2H3.
What are the key properties of 5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 437.55 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 2862253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).