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

C21H21ClN2O3S2 — CID 6548628

IUPACethyl (2R,3R,4R)-6-[(4-chlorophenyl)methylsulfanyl]-5-cyano-2-hydroxy-2-methyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2cccs2)C(C#N)=C(SCc2ccc(Cl)cc2)N[C@]1(C)O
InChIInChI=1S/C21H21ClN2O3S2/c1-3-27-20(25)18-17(16-5-4-10-28-16)15(11-23)19(24-21(18,2)26)29-12-13-6-8-14(22)9-7-13/h4-10,17-18,24,26H,3,12H2,1-2H3/t17-,18+,21-/m1/s1
InChIKeyNYJQMNSVNRMIKW-LVCYWYKZSA-N
MW449.00 g/mol
LogP4.64
Rot. Bonds6

About 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

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 (PubChem CID 6548628) has the molecular formula C21H21ClN2O3S2 and a molecular weight of 449.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (2R,3R,4R)-6-[(4-chlorophenyl)methylsulfanyl]-5-cyano-2-hydroxy-2-methyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID6548628
Molecular FormulaC21H21ClN2O3S2
Molecular Weight449.00 g/mol
Exact Mass448.07
IUPAC Nameethyl (2R,3R,4R)-6-[(4-chlorophenyl)methylsulfanyl]-5-cyano-2-hydroxy-2-methyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2cccs2)C(C#N)=C(SCc2ccc(Cl)cc2)N[C@]1(C)O
InChIInChI=1S/C21H21ClN2O3S2/c1-3-27-20(25)18-17(16-5-4-10-28-16)15(11-23)19(24-21(18,2)26)29-12-13-6-8-14(22)9-7-13/h4-10,17-18,24,26H,3,12H2,1-2H3/t17-,18+,21-/m1/s1
InChIKeyNYJQMNSVNRMIKW-LVCYWYKZSA-N
XLogP4.64
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 7768481
ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 1005371
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
6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide
CID 3827362
(4R)-6-[(4-chlorophenyl)methylsulfanyl]-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxamide
CID 6998231
ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate
CID 78444362
ethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate
CID 7072290
(4S)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126139061
6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2835601
(4R)-5-acetyl-4-(2-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 51443702
ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 682852
(4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 1391291

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1[C@@H](c2cccs2)C(C#N)=C(SCc2ccc(Cl)cc2)N[C@]1(C)O.
What is the InChIKey of 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?
The InChIKey is NYJQMNSVNRMIKW-LVCYWYKZSA-N. The full InChI is InChI=1S/C21H21ClN2O3S2/c1-3-27-20(25)18-17(16-5-4-10-28-16)15(11-23)19(24-21(18,2)26)29-12-13-6-8-14(22)9-7-13/h4-10,17-18,24,26H,3,12H2,1-2H3/t17-,18+,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 449.00 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6548628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).