ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate

C25H24ClN3O3S — CID 1316472

IUPACethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C25H24ClN3O3S/c1-3-32-25(31)22-16(2)29-24(19(13-27)23(22)18-11-7-8-12-20(18)26)33-15-21(30)28-14-17-9-5-4-6-10-17/h4-12,23,29H,3,14-15H2,1-2H3,(H,28,30)/t23-/m0/s1
InChIKeyYBWHVSBKXLXSMZ-QHCPKHFHSA-N
MW482.01 g/mol
LogP4.65
Rot. Bonds8

About ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate

ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 1316472) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID1316472
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC Nameethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C25H24ClN3O3S/c1-3-32-25(31)22-16(2)29-24(19(13-27)23(22)18-11-7-8-12-20(18)26)33-15-21(30)28-14-17-9-5-4-6-10-17/h4-12,23,29H,3,14-15H2,1-2H3,(H,28,30)/t23-/m0/s1
InChIKeyYBWHVSBKXLXSMZ-QHCPKHFHSA-N
XLogP4.65
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1314748
benzyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220850
ethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 1315279
benzyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1050735
benzyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220798
prop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869272
ethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 2941134
methyl 4-(2-chlorophenyl)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3843215
benzyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 98367964
2-methoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3160940
2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 28698953
2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 28698789

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 1316472) is ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is YBWHVSBKXLXSMZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-3-32-25(31)22-16(2)29-24(19(13-27)23(22)18-11-7-8-12-20(18)26)33-15-21(30)28-14-17-9-5-4-6-10-17/h4-12,23,29H,3,14-15H2,1-2H3,(H,28,30)/t23-/m0/s1.
What are the key properties of ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate?
ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 482.01 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 1316472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).