(4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile

C25H23N3O4S — CID 1357682

IUPAC(4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile
SMILESCCc1ccc([C@@H]2C(C#N)=C(SCC(=O)c3ccc([N+](=O)[O-])cc3)NC(C)=C2C(C)=O)cc1
InChIInChI=1S/C25H23N3O4S/c1-4-17-5-7-19(8-6-17)24-21(13-26)25(27-15(2)23(24)16(3)29)33-14-22(30)18-9-11-20(12-10-18)28(31)32/h5-12,24,27H,4,14H2,1-3H3/t24-/m1/s1
InChIKeyONWQJWULTTUEPH-XMMPIXPASA-N
MW461.54 g/mol
LogP5.06
Rot. Bonds8

About (4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile

(4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 1357682) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is (4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID1357682
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name(4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile
SMILESCCc1ccc([C@@H]2C(C#N)=C(SCC(=O)c3ccc([N+](=O)[O-])cc3)NC(C)=C2C(C)=O)cc1
InChIInChI=1S/C25H23N3O4S/c1-4-17-5-7-19(8-6-17)24-21(13-26)25(27-15(2)23(24)16(3)29)33-14-22(30)18-9-11-20(12-10-18)28(31)32/h5-12,24,27H,4,14H2,1-3H3/t24-/m1/s1
InChIKeyONWQJWULTTUEPH-XMMPIXPASA-N
XLogP5.06
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357837
5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
(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-benzylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1358071
(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 717116
5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile
CID 2862266
(4S)-5-acetyl-6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
CID 1357785
5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 2862253
5-acetyl-4-(2-chlorophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 2841168
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 29178985
ethyl 4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 28868801
(4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 98368301

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile (CID 1357682) is (4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile is CCc1ccc([C@@H]2C(C#N)=C(SCC(=O)c3ccc([N+](=O)[O-])cc3)NC(C)=C2C(C)=O)cc1.
What is the InChIKey of (4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is ONWQJWULTTUEPH-XMMPIXPASA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-4-17-5-7-19(8-6-17)24-21(13-26)25(27-15(2)23(24)16(3)29)33-14-22(30)18-9-11-20(12-10-18)28(31)32/h5-12,24,27H,4,14H2,1-3H3/t24-/m1/s1.
What are the key properties of (4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile?
(4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 461.54 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 1357682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).