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

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

methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126339445) has the molecular formula C24H22BrN3O5S and a molecular weight of 544.43 g/mol. Its IUPAC name is methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126339445
Molecular Formula	C24H22BrN3O5S
Molecular Weight	544.43 g/mol
Exact Mass	543.05
IUPAC Name	methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3cccc(Br)c3)[C@H](C(=O)OC)C(=O)N2)cc1
InChI	InChI=1S/C24H22BrN3O5S/c1-3-33-17-9-7-16(8-10-17)27-19(29)13-34-23-18(12-26)20(14-5-4-6-15(25)11-14)21(22(30)28-23)24(31)32-2/h4-11,20-21H,3,13H2,1-2H3,(H,27,29)(H,28,30)/t20-,21+/m1/s1
InChIKey	JKSIPLIWBGQABU-RTWAWAEBSA-N
XLogP	3.96
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.43
LogP ≤ 5	3.96
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-bromophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126339445) is methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3cccc(Br)c3)[C@H](C(=O)OC)C(=O)N2)cc1.

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

The InChIKey is JKSIPLIWBGQABU-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H22BrN3O5S/c1-3-33-17-9-7-16(8-10-17)27-19(29)13-34-23-18(12-26)20(14-5-4-6-15(25)11-14)21(22(30)28-23)24(31)32-2/h4-11,20-21H,3,13H2,1-2H3,(H,27,29)(H,28,30)/t20-,21+/m1/s1.

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

methyl (3S,4R)-4-(3-bromophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 544.43 g/mol, XLogP of 3.96, 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-bromophenyl)-5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126339445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).