ethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate

C23H22N2O4S2 — CID 28869139

IUPACethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)OC)=C(C#N)[C@@H]1c1sccc1C
InChIInChI=1S/C23H22N2O4S2/c1-4-29-23(27)19-18(21-14(2)10-11-30-21)16(12-24)22(31-13-17(26)28-3)25-20(19)15-8-6-5-7-9-15/h5-11,18,25H,4,13H2,1-3H3/t18-/m0/s1
InChIKeyQZMSNQDHAZXJDK-SFHVURJKSA-N
MW454.57 g/mol
LogP4.36
Rot. Bonds7

About ethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate

ethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28869139) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID28869139
Molecular FormulaC23H22N2O4S2
Molecular Weight454.57 g/mol
Exact Mass454.10
IUPAC Nameethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)OC)=C(C#N)[C@@H]1c1sccc1C
InChIInChI=1S/C23H22N2O4S2/c1-4-29-23(27)19-18(21-14(2)10-11-30-21)16(12-24)22(31-13-17(26)28-3)25-20(19)15-8-6-5-7-9-15/h5-11,18,25H,4,13H2,1-3H3/t18-/m0/s1
InChIKeyQZMSNQDHAZXJDK-SFHVURJKSA-N
XLogP4.36
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

ethyl (4S)-5-cyano-4-(2,3-dimethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869112
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28869142
ethyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869132
ethyl (4R)-5-cyano-2-phenyl-6-prop-2-enylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28869147
ethyl (4R)-6-(2-butoxy-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28665847
ethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190825
ethyl (4S)-5-cyano-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 2365916
ethyl 5-cyano-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 4645930
ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-oxo-2-(N-phenylanilino)ethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98305223
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)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190856
ethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190846

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate (CID 28869139) is ethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)OC)=C(C#N)[C@@H]1c1sccc1C.
What is the InChIKey of ethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is QZMSNQDHAZXJDK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c1-4-29-23(27)19-18(21-14(2)10-11-30-21)16(12-24)22(31-13-17(26)28-3)25-20(19)15-8-6-5-7-9-15/h5-11,18,25H,4,13H2,1-3H3/t18-/m0/s1.
What are the key properties of ethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?
ethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(3-methylthiophen-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28869139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).