methyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

About methyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 1121441) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is methyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	1121441
Molecular Formula	C19H20N2O6S
Molecular Weight	404.44 g/mol
Exact Mass	404.10
IUPAC Name	methyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1ccccc1[C@@H]1C(C#N)=C(SCC(=O)OC)NC(=O)[C@H]1C(=O)OC
InChI	InChI=1S/C19H20N2O6S/c1-4-27-13-8-6-5-7-11(13)15-12(9-20)18(28-10-14(22)25-2)21-17(23)16(15)19(24)26-3/h5-8,15-16H,4,10H2,1-3H3,(H,21,23)/t15-,16+/m1/s1
InChIKey	MPBCWKKUIHHAEZ-CVEARBPZSA-N
XLogP	1.73
TPSA	114.72 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.44
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 1121441) is methyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for methyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccccc1[C@@H]1C(C#N)=C(SCC(=O)OC)NC(=O)[C@H]1C(=O)OC.

What is the InChIKey of methyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is MPBCWKKUIHHAEZ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-4-27-13-8-6-5-7-11(13)15-12(9-20)18(28-10-14(22)25-2)21-17(23)16(15)19(24)26-3/h5-8,15-16H,4,10H2,1-3H3,(H,21,23)/t15-,16+/m1/s1.

What are the key properties of methyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

methyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 1121441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).