5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide

C28H25N3O3S — CID 15327260

IUPAC5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)c2ccc(C)cc2C)N1
InChIInChI=1S/C28H25N3O3S/c1-17-11-12-21(18(2)14-17)23(32)16-35-28-22(15-29)26(24-10-7-13-34-24)25(19(3)30-28)27(33)31-20-8-5-4-6-9-20/h4-14,26,30H,16H2,1-3H3,(H,31,33)
InChIKeyTXJJHXQNWSLTNE-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.85
Rot. Bonds7

About 5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide

5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 15327260) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
PubChem CID15327260
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Name5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)c2ccc(C)cc2C)N1
InChIInChI=1S/C28H25N3O3S/c1-17-11-12-21(18(2)14-17)23(32)16-35-28-22(15-29)26(24-10-7-13-34-24)25(19(3)30-28)27(33)31-20-8-5-4-6-9-20/h4-14,26,30H,16H2,1-3H3,(H,31,33)
InChIKeyTXJJHXQNWSLTNE-UHFFFAOYSA-N
XLogP5.85
TPSA95.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 2853346
(4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1076773
ethyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121521
5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 23804722
ethyl 4-[[(4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
CID 98232731
(4S)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1314969
(4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2,4,6-trimethylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 98368120
6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 4601220
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 4610466
5-cyano-N-(2-fluorophenyl)-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 3317516
methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 3142415
(4R)-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 98367849

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (CID 15327260) is 5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)c2ccc(C)cc2C)N1.
What is the InChIKey of 5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is TXJJHXQNWSLTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-17-11-12-21(18(2)14-17)23(32)16-35-28-22(15-29)26(24-10-7-13-34-24)25(19(3)30-28)27(33)31-20-8-5-4-6-9-20/h4-14,26,30H,16H2,1-3H3,(H,31,33).
What are the key properties of 5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 15327260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).