(4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide

C21H18N4O3S — CID 1133919

IUPAC(4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCSC1=C(C#N)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C21H18N4O3S/c1-13-18(20(26)24-15-8-4-3-5-9-15)19(17(12-22)21(23-13)29-2)14-7-6-10-16(11-14)25(27)28/h3-11,19,23H,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyAASQMSHKGMSVJT-IBGZPJMESA-N
MW406.47 g/mol
LogP4.29
Rot. Bonds5

About (4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide

(4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 1133919) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is (4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide
PubChem CID1133919
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name(4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCSC1=C(C#N)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C21H18N4O3S/c1-13-18(20(26)24-15-8-4-3-5-9-15)19(17(12-22)21(23-13)29-2)14-7-6-10-16(11-14)25(27)28/h3-11,19,23H,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyAASQMSHKGMSVJT-IBGZPJMESA-N
XLogP4.29
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-5-cyano-2-methyl-6-methylsulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 51380859
(4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 98368301
(4R)-5-cyano-2-methyl-6-methylsulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 1121512
(4S)-5-cyano-2-methyl-6-methylsulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 1121515
5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 2862253
(4S)-5-acetyl-2-benzylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1358071
5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 29178985
(4R)-N-(4-fluorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1340684
6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 5112768
5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 2833752
N-(3-fluorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 15997489

Frequently Asked Questions

What is the IUPAC name of (4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide (CID 1133919) is (4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide is CSC1=C(C#N)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2ccccc2)=C(C)N1.
What is the InChIKey of (4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is AASQMSHKGMSVJT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-13-18(20(26)24-15-8-4-3-5-9-15)19(17(12-22)21(23-13)29-2)14-7-6-10-16(11-14)25(27)28/h3-11,19,23H,1-2H3,(H,24,26)/t19-/m0/s1.
What are the key properties of (4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide?
(4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 1133919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).