methyl (3S,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

About methyl (3S,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3S,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126315958) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is methyl (3S,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126315958
Molecular Formula	C22H23N3O6S
Molecular Weight	457.51 g/mol
Exact Mass	457.13
IUPAC Name	methyl (3S,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)c1ccc([C@@H]2C(C#N)=C(SCC(=O)N3CCCC3)NC(=O)[C@H]2C(=O)OC)cc1
InChI	InChI=1S/C22H23N3O6S/c1-30-21(28)14-7-5-13(6-8-14)17-15(11-23)20(24-19(27)18(17)22(29)31-2)32-12-16(26)25-9-3-4-10-25/h5-8,17-18H,3-4,9-10,12H2,1-2H3,(H,24,27)/t17-,18+/m1/s1
InChIKey	MQIKYDRNLFQOID-MSOLQXFVSA-N
XLogP	1.57
TPSA	125.80 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	1.57
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-(4-methoxycarbonylphenyl)-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126315958) is methyl (3S,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)c1ccc([C@@H]2C(C#N)=C(SCC(=O)N3CCCC3)NC(=O)[C@H]2C(=O)OC)cc1.

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

The InChIKey is MQIKYDRNLFQOID-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-30-21(28)14-7-5-13(6-8-14)17-15(11-23)20(24-19(27)18(17)22(29)31-2)32-12-16(26)25-9-3-4-10-25/h5-8,17-18H,3-4,9-10,12H2,1-2H3,(H,24,27)/t17-,18+/m1/s1.

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

methyl (3S,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 1.57, 6 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-(4-methoxycarbonylphenyl)-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126315958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).