methyl (3S,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

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

methyl (3S,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126316449) has the molecular formula C23H18BrCl2N3O5S and a molecular weight of 599.29 g/mol. Its IUPAC name is methyl (3S,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126316449
Molecular Formula	C23H18BrCl2N3O5S
Molecular Weight	599.29 g/mol
Exact Mass	596.95
IUPAC Name	methyl (3S,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2cccc(Cl)c2Cl)=C(C#N)[C@@H]1c1ccc(OC)c(Br)c1
InChI	InChI=1S/C23H18BrCl2N3O5S/c1-33-16-7-6-11(8-13(16)24)18-12(9-27)22(29-21(31)19(18)23(32)34-2)35-10-17(30)28-15-5-3-4-14(25)20(15)26/h3-8,18-19H,10H2,1-2H3,(H,28,30)(H,29,31)/t18-,19-/m0/s1
InChIKey	UCMQCCRRRZVTBH-OALUTQOASA-N
XLogP	4.87
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.29
LogP ≤ 5	4.87
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,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126316449) is methyl (3S,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2cccc(Cl)c2Cl)=C(C#N)[C@@H]1c1ccc(OC)c(Br)c1.

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

The InChIKey is UCMQCCRRRZVTBH-OALUTQOASA-N. The full InChI is InChI=1S/C23H18BrCl2N3O5S/c1-33-16-7-6-11(8-13(16)24)18-12(9-27)22(29-21(31)19(18)23(32)34-2)35-10-17(30)28-15-5-3-4-14(25)20(15)26/h3-8,18-19H,10H2,1-2H3,(H,28,30)(H,29,31)/t18-,19-/m0/s1.

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

methyl (3S,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 599.29 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126316449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).