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

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

methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126315555) has the molecular formula C23H19BrClN3O5S and a molecular weight of 564.85 g/mol. Its IUPAC name is methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126315555
Molecular Formula	C23H19BrClN3O5S
Molecular Weight	564.85 g/mol
Exact Mass	562.99
IUPAC Name	methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2ccc(Cl)cc2)=C(C#N)[C@H]1c1ccc(OC)c(Br)c1
InChI	InChI=1S/C23H19BrClN3O5S/c1-32-17-8-3-12(9-16(17)24)19-15(10-26)22(28-21(30)20(19)23(31)33-2)34-11-18(29)27-14-6-4-13(25)5-7-14/h3-9,19-20H,11H2,1-2H3,(H,27,29)(H,28,30)/t19-,20+/m1/s1
InChIKey	GPVPUTACOLHVDS-UXHICEINSA-N
XLogP	4.22
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.85
LogP ≤ 5	4.22
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-bromo-4-methoxyphenyl)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126315555) is methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2ccc(Cl)cc2)=C(C#N)[C@H]1c1ccc(OC)c(Br)c1.

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

The InChIKey is GPVPUTACOLHVDS-UXHICEINSA-N. The full InChI is InChI=1S/C23H19BrClN3O5S/c1-32-17-8-3-12(9-16(17)24)19-15(10-26)22(28-21(30)20(19)23(31)33-2)34-11-18(29)27-14-6-4-13(25)5-7-14/h3-9,19-20H,11H2,1-2H3,(H,27,29)(H,28,30)/t19-,20+/m1/s1.

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

methyl (3S,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 564.85 g/mol, XLogP of 4.22, 7 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-bromo-4-methoxyphenyl)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126315555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).