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

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

methyl (3R,4S)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126319870) has the molecular formula C25H23BrClN3O5S and a molecular weight of 592.90 g/mol. Its IUPAC name is methyl (3R,4S)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3R,4S)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126319870
Molecular Formula	C25H23BrClN3O5S
Molecular Weight	592.90 g/mol
Exact Mass	591.02
IUPAC Name	methyl (3R,4S)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3ccc(C)cc3Br)NC(=O)[C@@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C25H23BrClN3O5S/c1-4-35-19-8-6-14(10-17(19)27)21-15(11-28)24(30-23(32)22(21)25(33)34-3)36-12-20(31)29-18-7-5-13(2)9-16(18)26/h5-10,21-22H,4,12H2,1-3H3,(H,29,31)(H,30,32)/t21-,22+/m0/s1
InChIKey	CZVFGZPKORUVMG-FCHUYYIVSA-N
XLogP	4.92
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	592.90
LogP ≤ 5	4.92
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 (3R,4S)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4S)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126319870) is methyl (3R,4S)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3R,4S)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3ccc(C)cc3Br)NC(=O)[C@@H]2C(=O)OC)cc1Cl.

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

The InChIKey is CZVFGZPKORUVMG-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H23BrClN3O5S/c1-4-35-19-8-6-14(10-17(19)27)21-15(11-28)24(30-23(32)22(21)25(33)34-3)36-12-20(31)29-18-7-5-13(2)9-16(18)26/h5-10,21-22H,4,12H2,1-3H3,(H,29,31)(H,30,32)/t21-,22+/m0/s1.

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

methyl (3R,4S)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 592.90 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4S)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126319870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).