(4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile

C22H19N3O3S — CID 7458878

IUPAC(4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
SMILESCC(=O)C1C(C)=NC(SCc2ccccc2)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O3S/c1-14-20(15(2)26)21(17-9-6-10-18(11-17)25(27)28)19(12-23)22(24-14)29-13-16-7-4-3-5-8-16/h3-11,20-21H,13H2,1-2H3/t20?,21-/m1/s1
InChIKeyZZVIYMKGAANJER-BPGUCPLFSA-N
MW405.48 g/mol
LogP5.03
Rot. Bonds6

About (4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile

(4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile (PubChem CID 7458878) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is (4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name(4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
PubChem CID7458878
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name(4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
SMILESCC(=O)C1C(C)=NC(SCc2ccccc2)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O3S/c1-14-20(15(2)26)21(17-9-6-10-18(11-17)25(27)28)19(12-23)22(24-14)29-13-16-7-4-3-5-8-16/h3-11,20-21H,13H2,1-2H3/t20?,21-/m1/s1
InChIKeyZZVIYMKGAANJER-BPGUCPLFSA-N
XLogP5.03
TPSA96.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.03
H-Bond Donors ≤ 50
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

2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7458714
(4S)-5-acetyl-2-benzylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1358071
(4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 7241233
5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 2862253
5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
(4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7336636
(4S)-5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-N-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide
CID 135783424
(4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1133919
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 91025167
2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
CID 175060204
ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 124524439

Frequently Asked Questions

What is the IUPAC name of (4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile?
The IUPAC name of (4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile (CID 7458878) is (4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile.
What is the SMILES notation for (4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile?
The canonical SMILES for (4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile is CC(=O)C1C(C)=NC(SCc2ccccc2)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile?
The InChIKey is ZZVIYMKGAANJER-BPGUCPLFSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-14-20(15(2)26)21(17-9-6-10-18(11-17)25(27)28)19(12-23)22(24-14)29-13-16-7-4-3-5-8-16/h3-11,20-21H,13H2,1-2H3/t20?,21-/m1/s1.
What are the key properties of (4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile?
(4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile has a molecular weight of 405.48 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 7458878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).