ethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate

C27H29N3O4S — CID 28665859

IUPACethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)NC2CCCCC2)=C(C#N)[C@@H]1c1ccco1
InChIInChI=1S/C27H29N3O4S/c1-2-33-27(32)24-23(21-14-9-15-34-21)20(16-28)26(30-25(24)18-10-5-3-6-11-18)35-17-22(31)29-19-12-7-4-8-13-19/h3,5-6,9-11,14-15,19,23,30H,2,4,7-8,12-13,17H2,1H3,(H,29,31)/t23-/m1/s1
InChIKeyBFRIHGBQKRUYGQ-HSZRJFAPSA-N
MW491.61 g/mol
LogP4.86
Rot. Bonds8

About ethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate

ethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28665859) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is ethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID28665859
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Nameethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)NC2CCCCC2)=C(C#N)[C@@H]1c1ccco1
InChIInChI=1S/C27H29N3O4S/c1-2-33-27(32)24-23(21-14-9-15-34-21)20(16-28)26(30-25(24)18-10-5-3-6-11-18)35-17-22(31)29-19-12-7-4-8-13-19/h3,5-6,9-11,14-15,19,23,30H,2,4,7-8,12-13,17H2,1H3,(H,29,31)/t23-/m1/s1
InChIKeyBFRIHGBQKRUYGQ-HSZRJFAPSA-N
XLogP4.86
TPSA104.36 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 ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869132
ethyl (4S)-5-cyano-6-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-2-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 28869162
ethyl (4S)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869120
ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 4286201
2-[[(4R)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide
CID 1314856
N-(1,3-benzothiazol-2-yl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 3698994
ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 1398322
ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869112
ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2941239
ethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190825
ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190846
ethyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121521

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate (CID 28665859) is ethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)NC2CCCCC2)=C(C#N)[C@@H]1c1ccco1.
What is the InChIKey of ethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is BFRIHGBQKRUYGQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-2-33-27(32)24-23(21-14-9-15-34-21)20(16-28)26(30-25(24)18-10-5-3-6-11-18)35-17-22(31)29-19-12-7-4-8-13-19/h3,5-6,9-11,14-15,19,23,30H,2,4,7-8,12-13,17H2,1H3,(H,29,31)/t23-/m1/s1.
What are the key properties of ethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?
ethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28665859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).