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

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

methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126320359) has the molecular formula C25H23Cl2N3O5S and a molecular weight of 548.45 g/mol. Its IUPAC name is methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126320359
Molecular Formula	C25H23Cl2N3O5S
Molecular Weight	548.45 g/mol
Exact Mass	547.07
IUPAC Name	methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3cc(Cl)ccc3C)NC(=O)[C@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C25H23Cl2N3O5S/c1-4-35-19-8-6-14(9-17(19)27)21-16(11-28)24(30-23(32)22(21)25(33)34-3)36-12-20(31)29-18-10-15(26)7-5-13(18)2/h5-10,21-22H,4,12H2,1-3H3,(H,29,31)(H,30,32)/t21-,22+/m1/s1
InChIKey	FGQBXAWZYRZYLQ-YADHBBJMSA-N
XLogP	4.81
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	4.81
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)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126320359) is methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3cc(Cl)ccc3C)NC(=O)[C@H]2C(=O)OC)cc1Cl.

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

The InChIKey is FGQBXAWZYRZYLQ-YADHBBJMSA-N. The full InChI is InChI=1S/C25H23Cl2N3O5S/c1-4-35-19-8-6-14(9-17(19)27)21-16(11-28)24(30-23(32)22(21)25(33)34-3)36-12-20(31)29-18-10-15(26)7-5-13(18)2/h5-10,21-22H,4,12H2,1-3H3,(H,29,31)(H,30,32)/t21-,22+/m1/s1.

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

methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 548.45 g/mol, XLogP of 4.81, 8 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)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126320359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).