methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

About methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126317221) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126317221
Molecular Formula	C21H24ClN3O5S
Molecular Weight	465.96 g/mol
Exact Mass	465.11
IUPAC Name	methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCCNC(=O)CSC1=C(C#N)[C@@H](c2ccc(OCC)c(Cl)c2)[C@H](C(=O)OC)C(=O)N1
InChI	InChI=1S/C21H24ClN3O5S/c1-4-8-24-16(26)11-31-20-13(10-23)17(18(19(27)25-20)21(28)29-3)12-6-7-15(30-5-2)14(22)9-12/h6-7,9,17-18H,4-5,8,11H2,1-3H3,(H,24,26)(H,25,27)/t17-,18+/m1/s1
InChIKey	YBZHTWVKBROCAF-MSOLQXFVSA-N
XLogP	2.74
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.96
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126317221) is methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is CCCNC(=O)CSC1=C(C#N)[C@@H](c2ccc(OCC)c(Cl)c2)[C@H](C(=O)OC)C(=O)N1.

What is the InChIKey of methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is YBZHTWVKBROCAF-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-4-8-24-16(26)11-31-20-13(10-23)17(18(19(27)25-20)21(28)29-3)12-6-7-15(30-5-2)14(22)9-12/h6-7,9,17-18H,4-5,8,11H2,1-3H3,(H,24,26)(H,25,27)/t17-,18+/m1/s1.

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

methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 465.96 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126317221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).