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

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

methyl (3R,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126320110) has the molecular formula C22H24ClN3O5S and a molecular weight of 477.97 g/mol. Its IUPAC name is methyl (3R,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3R,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126320110
Molecular Formula	C22H24ClN3O5S
Molecular Weight	477.97 g/mol
Exact Mass	477.11
IUPAC Name	methyl (3R,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1ccc([C@@H]2C(C#N)=C(SCC(=O)N3CCCC3)NC(=O)[C@@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C22H24ClN3O5S/c1-3-31-16-7-6-13(10-15(16)23)18-14(11-24)21(25-20(28)19(18)22(29)30-2)32-12-17(27)26-8-4-5-9-26/h6-7,10,18-19H,3-5,8-9,12H2,1-2H3,(H,25,28)/t18-,19-/m1/s1
InChIKey	RFIZKFFNDSSLSO-RTBURBONSA-N
XLogP	2.83
TPSA	108.73 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.97
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
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 (3R,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126320110) is methyl (3R,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3R,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccc([C@@H]2C(C#N)=C(SCC(=O)N3CCCC3)NC(=O)[C@@H]2C(=O)OC)cc1Cl.

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

The InChIKey is RFIZKFFNDSSLSO-RTBURBONSA-N. The full InChI is InChI=1S/C22H24ClN3O5S/c1-3-31-16-7-6-13(10-15(16)23)18-14(11-24)21(25-20(28)19(18)22(29)30-2)32-12-17(27)26-8-4-5-9-26/h6-7,10,18-19H,3-5,8-9,12H2,1-2H3,(H,25,28)/t18-,19-/m1/s1.

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

methyl (3R,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 477.97 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126320110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).