ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate

C20H18N2O3S2 — CID 7768481

IUPACethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(SCc2ccccc2)=C(C#N)[C@@H]1c1cccs1
InChIInChI=1S/C20H18N2O3S2/c1-2-25-20(24)17-16(15-9-6-10-26-15)14(11-21)19(22-18(17)23)27-12-13-7-4-3-5-8-13/h3-10,16-17H,2,12H2,1H3,(H,22,23)/t16-,17-/m1/s1
InChIKeyAYAZLOGXFQNMLG-IAGOWNOFSA-N
MW398.51 g/mol
LogP3.81
Rot. Bonds6

About ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate

ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 7768481) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID7768481
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Nameethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(SCc2ccccc2)=C(C#N)[C@@H]1c1cccs1
InChIInChI=1S/C20H18N2O3S2/c1-2-25-20(24)17-16(15-9-6-10-26-15)14(11-21)19(22-18(17)23)27-12-13-7-4-3-5-8-13/h3-10,16-17H,2,12H2,1H3,(H,22,23)/t16-,17-/m1/s1
InChIKeyAYAZLOGXFQNMLG-IAGOWNOFSA-N
XLogP3.81
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3710151
methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456584
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
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42498042
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126310019
methyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126338888
ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 1005371
6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2835601
ethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2909382
(4R)-6-benzylsulfanyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126137791
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
ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1049118

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 7768481) is ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)[C@H]1C(=O)NC(SCc2ccccc2)=C(C#N)[C@@H]1c1cccs1.
What is the InChIKey of ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is AYAZLOGXFQNMLG-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c1-2-25-20(24)17-16(15-9-6-10-26-15)14(11-21)19(22-18(17)23)27-12-13-7-4-3-5-8-13/h3-10,16-17H,2,12H2,1H3,(H,22,23)/t16-,17-/m1/s1.
What are the key properties of ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 7768481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).