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

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

methyl (3R,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126333964) has the molecular formula C19H18Cl2N2O6S and a molecular weight of 473.33 g/mol. Its IUPAC name is methyl (3R,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3R,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126333964
Molecular Formula	C19H18Cl2N2O6S
Molecular Weight	473.33 g/mol
Exact Mass	472.03
IUPAC Name	methyl (3R,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1c(Cl)cc([C@H]2C(C#N)=C(SCC(=O)OC)NC(=O)[C@@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C19H18Cl2N2O6S/c1-4-29-16-11(20)5-9(6-12(16)21)14-10(7-22)18(30-8-13(24)27-2)23-17(25)15(14)19(26)28-3/h5-6,14-15H,4,8H2,1-3H3,(H,23,25)/t14-,15+/m0/s1
InChIKey	WQWTXVYGKWZSKS-LSDHHAIUSA-N
XLogP	3.04
TPSA	114.72 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.33
LogP ≤ 5	3.04
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 (3R,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126333964) is methyl (3R,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3R,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1c(Cl)cc([C@H]2C(C#N)=C(SCC(=O)OC)NC(=O)[C@@H]2C(=O)OC)cc1Cl.

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

The InChIKey is WQWTXVYGKWZSKS-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H18Cl2N2O6S/c1-4-29-16-11(20)5-9(6-12(16)21)14-10(7-22)18(30-8-13(24)27-2)23-17(25)15(14)19(26)28-3/h5-6,14-15H,4,8H2,1-3H3,(H,23,25)/t14-,15+/m0/s1.

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

methyl (3R,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 473.33 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126333964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).