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

C29H28N4O3S — CID 23741273

IUPAC5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
SMILESCCc1ccccc1NC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)Nc2ccccc2C)=C(C)N1
InChIInChI=1S/C29H28N4O3S/c1-4-20-11-6-8-13-23(20)32-25(34)17-37-29-21(16-30)27(24-14-9-15-36-24)26(19(3)31-29)28(35)33-22-12-7-5-10-18(22)2/h5-15,27,31H,4,17H2,1-3H3,(H,32,34)(H,33,35)
InChIKeySEUWVGRKWPVGFN-UHFFFAOYSA-N
MW512.64 g/mol
LogP5.86
Rot. Bonds8

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

5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 23741273) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
PubChem CID23741273
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Name5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
SMILESCCc1ccccc1NC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)Nc2ccccc2C)=C(C)N1
InChIInChI=1S/C29H28N4O3S/c1-4-20-11-6-8-13-23(20)32-25(34)17-37-29-21(16-30)27(24-14-9-15-36-24)26(19(3)31-29)28(35)33-22-12-7-5-10-18(22)2/h5-15,27,31H,4,17H2,1-3H3,(H,32,34)(H,33,35)
InChIKeySEUWVGRKWPVGFN-UHFFFAOYSA-N
XLogP5.86
TPSA107.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98367812
5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 23876772
(4R)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 51451773
(4R)-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-6-methylsulfanyl-1,4-dihydropyridine-3-carboxamide
CID 1142232
(4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide
CID 98367866
prop-2-enyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 4051946
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
benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 51447643
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
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
(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
methyl 2-[[(4S)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
CID 98360921

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide (CID 23741273) is 5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide is CCc1ccccc1NC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)Nc2ccccc2C)=C(C)N1.
What is the InChIKey of 5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide?
The InChIKey is SEUWVGRKWPVGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-4-20-11-6-8-13-23(20)32-25(34)17-37-29-21(16-30)27(24-14-9-15-36-24)26(19(3)31-29)28(35)33-22-12-7-5-10-18(22)2/h5-15,27,31H,4,17H2,1-3H3,(H,32,34)(H,33,35).
What are the key properties of 5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide?
5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide has a molecular weight of 512.64 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 23741273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).