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

methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126316497) has the molecular formula C26H26ClN3O5S and a molecular weight of 528.03 g/mol. Its IUPAC name is methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-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-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126316497
Molecular Formula	C26H26ClN3O5S
Molecular Weight	528.03 g/mol
Exact Mass	527.13
IUPAC Name	methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccc(C)c(C)c3)NC(=O)[C@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C26H26ClN3O5S/c1-5-35-20-9-7-16(11-19(20)27)22-18(12-28)25(30-24(32)23(22)26(33)34-4)36-13-21(31)29-17-8-6-14(2)15(3)10-17/h6-11,22-23H,5,13H2,1-4H3,(H,29,31)(H,30,32)/t22-,23+/m1/s1
InChIKey	AKJGSSQUTCNBPE-PKTZIBPZSA-N
XLogP	4.47
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	528.03
LogP ≤ 5	4.47
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-6-[2-(3,4-dimethylanilino)-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-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126316497) is methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-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-(3,4-dimethylanilino)-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-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccc(C)c(C)c3)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-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is AKJGSSQUTCNBPE-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H26ClN3O5S/c1-5-35-20-9-7-16(11-19(20)27)22-18(12-28)25(30-24(32)23(22)26(33)34-4)36-13-21(31)29-17-8-6-14(2)15(3)10-17/h6-11,22-23H,5,13H2,1-4H3,(H,29,31)(H,30,32)/t22-,23+/m1/s1.

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

methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 528.03 g/mol, XLogP of 4.47, 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)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126316497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).