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

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

methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126315442) has the molecular formula C22H24ClN3O6S and a molecular weight of 493.97 g/mol. Its IUPAC name is methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126315442
Molecular Formula	C22H24ClN3O6S
Molecular Weight	493.97 g/mol
Exact Mass	493.11
IUPAC Name	methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1ccc([C@@H]2C(C#N)=C(SCC(=O)N3CCOCC3)NC(=O)[C@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C22H24ClN3O6S/c1-3-32-16-5-4-13(10-15(16)23)18-14(11-24)21(25-20(28)19(18)22(29)30-2)33-12-17(27)26-6-8-31-9-7-26/h4-5,10,18-19H,3,6-9,12H2,1-2H3,(H,25,28)/t18-,19+/m1/s1
InChIKey	FAMXECHNZSYQFA-MOPGFXCFSA-N
XLogP	2.07
TPSA	117.96 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.97
LogP ≤ 5	2.07
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)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126315442) is methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccc([C@@H]2C(C#N)=C(SCC(=O)N3CCOCC3)NC(=O)[C@H]2C(=O)OC)cc1Cl.

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

The InChIKey is FAMXECHNZSYQFA-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H24ClN3O6S/c1-3-32-16-5-4-13(10-15(16)23)18-14(11-24)21(25-20(28)19(18)22(29)30-2)33-12-17(27)26-6-8-31-9-7-26/h4-5,10,18-19H,3,6-9,12H2,1-2H3,(H,25,28)/t18-,19+/m1/s1.

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

methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 493.97 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126315442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).