ethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate

C23H22ClN3O4S — CID 4305832

IUPACethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C(c2ccc(Cl)cc2)C(C#N)=C(SCC(N)=O)NC1(O)c1ccccc1
InChIInChI=1S/C23H22ClN3O4S/c1-2-31-22(29)20-19(14-8-10-16(24)11-9-14)17(12-25)21(32-13-18(26)28)27-23(20,30)15-6-4-3-5-7-15/h3-11,19-20,27,30H,2,13H2,1H3,(H2,26,28)
InChIKeyTWKWCLBKMBBOGH-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.01
Rot. Bonds7

About ethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate

ethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 4305832) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is ethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID4305832
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Nameethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C(c2ccc(Cl)cc2)C(C#N)=C(SCC(N)=O)NC1(O)c1ccccc1
InChIInChI=1S/C23H22ClN3O4S/c1-2-31-22(29)20-19(14-8-10-16(24)11-9-14)17(12-25)21(32-13-18(26)28)27-23(20,30)15-6-4-3-5-7-15/h3-11,19-20,27,30H,2,13H2,1H3,(H2,26,28)
InChIKeyTWKWCLBKMBBOGH-UHFFFAOYSA-N
XLogP3.01
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-3,4-dihydropyridine-3-carboxylate
CID 6968958
ethyl (2R,3R,4R)-6-[(4-chlorophenyl)methylsulfanyl]-5-cyano-2-hydroxy-2-methyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 6548628
2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride
CID 52997562
methyl (3R,4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1337450
2-[[5-cyano-4-(4-fluorophenyl)-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 4576980
methyl (3R,4R)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1389946
methyl (3S)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456588
ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2841396
ethyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190825
prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 3160938
methyl (3S,4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1037738
ethyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2941032

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 4305832) is ethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)C1C(c2ccc(Cl)cc2)C(C#N)=C(SCC(N)=O)NC1(O)c1ccccc1.
What is the InChIKey of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is TWKWCLBKMBBOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-2-31-22(29)20-19(14-8-10-16(24)11-9-14)17(12-25)21(32-13-18(26)28)27-23(20,30)15-6-4-3-5-7-15/h3-11,19-20,27,30H,2,13H2,1H3,(H2,26,28).
What are the key properties of ethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate?
ethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 471.97 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 4305832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).