methyl (4S)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

C27H29N3O4S — CID 28784917

IUPACmethyl (4S)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOc1ccccc1[C@@H]1C(C#N)=C(SCC(=O)Nc2ccc(C)c(C)c2)NC(C)=C1C(=O)OC
InChIInChI=1S/C27H29N3O4S/c1-6-34-22-10-8-7-9-20(22)25-21(14-28)26(29-18(4)24(25)27(32)33-5)35-15-23(31)30-19-12-11-16(2)17(3)13-19/h7-13,25,29H,6,15H2,1-5H3,(H,30,31)/t25-/m1/s1
InChIKeyANUMXGNRZWHMCA-RUZDIDTESA-N
MW491.61 g/mol
LogP4.94
Rot. Bonds8

About methyl (4S)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

methyl (4S)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28784917) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is methyl (4S)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID28784917
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Namemethyl (4S)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOc1ccccc1[C@@H]1C(C#N)=C(SCC(=O)Nc2ccc(C)c(C)c2)NC(C)=C1C(=O)OC
InChIInChI=1S/C27H29N3O4S/c1-6-34-22-10-8-7-9-20(22)25-21(14-28)26(29-18(4)24(25)27(32)33-5)35-15-23(31)30-19-12-11-16(2)17(3)13-19/h7-13,25,29H,6,15H2,1-5H3,(H,30,31)/t25-/m1/s1
InChIKeyANUMXGNRZWHMCA-RUZDIDTESA-N
XLogP4.94
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 23889716
6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 5244436
methyl 4-(2-chlorophenyl)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3843215
prop-2-enyl 5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3733243
(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
ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190856
ethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 2941134
6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 23917701
ethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 1315279
methyl 5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 2941805
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
ethyl (4R)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531653

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl (4S)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 28784917) is methyl (4S)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate is CCOc1ccccc1[C@@H]1C(C#N)=C(SCC(=O)Nc2ccc(C)c(C)c2)NC(C)=C1C(=O)OC.
What is the InChIKey of methyl (4S)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ANUMXGNRZWHMCA-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-6-34-22-10-8-7-9-20(22)25-21(14-28)26(29-18(4)24(25)27(32)33-5)35-15-23(31)30-19-12-11-16(2)17(3)13-19/h7-13,25,29H,6,15H2,1-5H3,(H,30,31)/t25-/m1/s1.
What are the key properties of methyl (4S)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
methyl (4S)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28784917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).