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

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

methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126332001) has the molecular formula C24H21BrClN3O5S and a molecular weight of 578.87 g/mol. Its IUPAC name is methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126332001
Molecular Formula	C24H21BrClN3O5S
Molecular Weight	578.87 g/mol
Exact Mass	577.01
IUPAC Name	methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2cc(Cl)ccc2C)=C(C#N)[C@H]1c1ccc(OC)c(Br)c1
InChI	InChI=1S/C24H21BrClN3O5S/c1-12-4-6-14(26)9-17(12)28-19(30)11-35-23-15(10-27)20(21(22(31)29-23)24(32)34-3)13-5-7-18(33-2)16(25)8-13/h4-9,20-21H,11H2,1-3H3,(H,28,30)(H,29,31)/t20-,21-/m1/s1
InChIKey	BYGQNFYTEXIARA-NHCUHLMSSA-N
XLogP	4.53
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	578.87
LogP ≤ 5	4.53
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,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126332001) is methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2cc(Cl)ccc2C)=C(C#N)[C@H]1c1ccc(OC)c(Br)c1.

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

The InChIKey is BYGQNFYTEXIARA-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H21BrClN3O5S/c1-12-4-6-14(26)9-17(12)28-19(30)11-35-23-15(10-27)20(21(22(31)29-23)24(32)34-3)13-5-7-18(33-2)16(25)8-13/h4-9,20-21H,11H2,1-3H3,(H,28,30)(H,29,31)/t20-,21-/m1/s1.

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

methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 578.87 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126332001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).