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

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

methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126327323) has the molecular formula C25H24ClN3O6S and a molecular weight of 530.00 g/mol. Its IUPAC name is methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126327323
Molecular Formula	C25H24ClN3O6S
Molecular Weight	530.00 g/mol
Exact Mass	529.11
IUPAC Name	methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3ccc(OC)cc3)NC(=O)[C@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C25H24ClN3O6S/c1-4-35-19-10-5-14(11-18(19)26)21-17(12-27)24(29-23(31)22(21)25(32)34-3)36-13-20(30)28-15-6-8-16(33-2)9-7-15/h5-11,21-22H,4,13H2,1-3H3,(H,28,30)(H,29,31)/t21-,22-/m0/s1
InChIKey	FGTKBKIYJJTLNM-VXKWHMMOSA-N
XLogP	3.86
TPSA	126.75 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.00
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
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,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126327323) is methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3ccc(OC)cc3)NC(=O)[C@H]2C(=O)OC)cc1Cl.

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

The InChIKey is FGTKBKIYJJTLNM-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H24ClN3O6S/c1-4-35-19-10-5-14(11-18(19)26)21-17(12-27)24(29-23(31)22(21)25(32)34-3)36-13-20(30)28-15-6-8-16(33-2)9-7-15/h5-11,21-22H,4,13H2,1-3H3,(H,28,30)(H,29,31)/t21-,22-/m0/s1.

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

methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 530.00 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126327323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).