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

C31H30N4O4S — CID 23889716

IUPAC5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCCOc1ccccc1C1C(C#N)=C(SCC(=O)Nc2cccc(OC)c2)NC(C)=C1C(=O)Nc1ccccc1
InChIInChI=1S/C31H30N4O4S/c1-4-39-26-16-9-8-15-24(26)29-25(18-32)31(40-19-27(36)34-22-13-10-14-23(17-22)38-3)33-20(2)28(29)30(37)35-21-11-6-5-7-12-21/h5-17,29,33H,4,19H2,1-3H3,(H,34,36)(H,35,37)
InChIKeyXOODMURTEBRZDG-UHFFFAOYSA-N
MW554.67 g/mol
LogP5.80
Rot. Bonds10

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

5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 23889716) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is 5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
PubChem CID23889716
Molecular FormulaC31H30N4O4S
Molecular Weight554.67 g/mol
Exact Mass554.20
IUPAC Name5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCCOc1ccccc1C1C(C#N)=C(SCC(=O)Nc2cccc(OC)c2)NC(C)=C1C(=O)Nc1ccccc1
InChIInChI=1S/C31H30N4O4S/c1-4-39-26-16-9-8-15-24(26)29-25(18-32)31(40-19-27(36)34-22-13-10-14-23(17-22)38-3)33-20(2)28(29)30(37)35-21-11-6-5-7-12-21/h5-17,29,33H,4,19H2,1-3H3,(H,34,36)(H,35,37)
InChIKeyXOODMURTEBRZDG-UHFFFAOYSA-N
XLogP5.80
TPSA112.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 5244436
ethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 2941134
methyl (4S)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 28784917
(4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98367851
prop-2-enyl 5-cyano-4-(2-fluorophenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 23804717
6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 23794758
(4R)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98349557
4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 98168411
(4S)-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 98349568
ethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 4134817
(4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98367989
6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 5112768

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (CID 23889716) is 5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is CCOc1ccccc1C1C(C#N)=C(SCC(=O)Nc2cccc(OC)c2)NC(C)=C1C(=O)Nc1ccccc1.
What is the InChIKey of 5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is XOODMURTEBRZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4S/c1-4-39-26-16-9-8-15-24(26)29-25(18-32)31(40-19-27(36)34-22-13-10-14-23(17-22)38-3)33-20(2)28(29)30(37)35-21-11-6-5-7-12-21/h5-17,29,33H,4,19H2,1-3H3,(H,34,36)(H,35,37).
What are the key properties of 5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 554.67 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 23889716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).