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

C27H28N4O3S2 — CID 143690336

IUPAC5-cyano-6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)CSC1=C(C#N)C(C2CCSC2)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C27H28N4O3S2/c1-17-24(26(33)30-19-8-4-3-5-9-19)25(18-12-13-35-15-18)20(14-28)27(29-17)36-16-23(32)31-21-10-6-7-11-22(21)34-2/h3-11,18,25,29H,12-13,15-16H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyMJWGGOWQZOXBPO-UHFFFAOYSA-N
MW520.68 g/mol
LogP4.99
Rot. Bonds8

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

5-cyano-6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 143690336) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 5-cyano-6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide
PubChem CID143690336
Molecular FormulaC27H28N4O3S2
Molecular Weight520.68 g/mol
Exact Mass520.16
IUPAC Name5-cyano-6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)CSC1=C(C#N)C(C2CCSC2)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C27H28N4O3S2/c1-17-24(26(33)30-19-8-4-3-5-9-19)25(18-12-13-35-15-18)20(14-28)27(29-17)36-16-23(32)31-21-10-6-7-11-22(21)34-2/h3-11,18,25,29H,12-13,15-16H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyMJWGGOWQZOXBPO-UHFFFAOYSA-N
XLogP4.99
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 23794758
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
(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1134373
(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
(4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98349543
(4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98349721
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
(4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
CID 1394910
(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-N-cyclohexyl-6-[2-[(3-methoxycyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide
CID 140550696
(4R)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 1282887
(4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 28559711

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 5-cyano-6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide (CID 143690336) is 5-cyano-6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 5-cyano-6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide is COc1ccccc1NC(=O)CSC1=C(C#N)C(C2CCSC2)C(C(=O)Nc2ccccc2)=C(C)N1.
What is the InChIKey of 5-cyano-6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide?
The InChIKey is MJWGGOWQZOXBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c1-17-24(26(33)30-19-8-4-3-5-9-19)25(18-12-13-35-15-18)20(14-28)27(29-17)36-16-23(32)31-21-10-6-7-11-22(21)34-2/h3-11,18,25,29H,12-13,15-16H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 5-cyano-6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide?
5-cyano-6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide has a molecular weight of 520.68 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 143690336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).