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

C29H28N4O3S2 — CID 3779868

IUPAC5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
SMILESCCOc1ccc(NC(=O)CSC2=C(C#N)C(c3cccs3)C(C(=O)Nc3ccccc3C)=C(C)N2)cc1
InChIInChI=1S/C29H28N4O3S2/c1-4-36-21-13-11-20(12-14-21)32-25(34)17-38-29-22(16-30)27(24-10-7-15-37-24)26(19(3)31-29)28(35)33-23-9-6-5-8-18(23)2/h5-15,27,31H,4,17H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyKZYBSELQLYBLJJ-UHFFFAOYSA-N
MW544.70 g/mol
LogP6.16
Rot. Bonds9

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

5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 3779868) has the molecular formula C29H28N4O3S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
PubChem CID3779868
Molecular FormulaC29H28N4O3S2
Molecular Weight544.70 g/mol
Exact Mass544.16
IUPAC Name5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
SMILESCCOc1ccc(NC(=O)CSC2=C(C#N)C(c3cccs3)C(C(=O)Nc3ccccc3C)=C(C)N2)cc1
InChIInChI=1S/C29H28N4O3S2/c1-4-36-21-13-11-20(12-14-21)32-25(34)17-38-29-22(16-30)27(24-10-7-15-37-24)26(19(3)31-29)28(35)33-23-9-6-5-8-18(23)2/h5-15,27,31H,4,17H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyKZYBSELQLYBLJJ-UHFFFAOYSA-N
XLogP6.16
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-(4-butoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 5130770
(4R)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 98135146
(4R)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 1282780
(4S)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 28868956
(4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 51418827
5-cyano-6-ethylsulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2841066
(4S)-5-cyano-2-methyl-N-(2-methylphenyl)-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 98368322
4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 92534655
(4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 1391291
5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2841465
ethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate
CID 11838553
5-cyano-2-methyl-N-(2-methylphenyl)-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2840964

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (CID 3779868) is 5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is CCOc1ccc(NC(=O)CSC2=C(C#N)C(c3cccs3)C(C(=O)Nc3ccccc3C)=C(C)N2)cc1.
What is the InChIKey of 5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is KZYBSELQLYBLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S2/c1-4-36-21-13-11-20(12-14-21)32-25(34)17-38-29-22(16-30)27(24-10-7-15-37-24)26(19(3)31-29)28(35)33-23-9-6-5-8-18(23)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-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 544.70 g/mol, XLogP of 6.16, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 3779868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).