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

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

methyl (3R,4S)-6-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126340673) has the molecular formula C25H23Br2N3O5S and a molecular weight of 637.35 g/mol. Its IUPAC name is methyl (3R,4S)-6-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3R,4S)-6-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126340673
Molecular Formula	C25H23Br2N3O5S
Molecular Weight	637.35 g/mol
Exact Mass	634.97
IUPAC Name	methyl (3R,4S)-6-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2c(C)cc(Br)cc2C)=C(C#N)[C@@H]1c1ccc(OC)c(Br)c1
InChI	InChI=1S/C25H23Br2N3O5S/c1-12-7-15(26)8-13(2)22(12)29-19(31)11-36-24-16(10-28)20(21(23(32)30-24)25(33)35-4)14-5-6-18(34-3)17(27)9-14/h5-9,20-21H,11H2,1-4H3,(H,29,31)(H,30,32)/t20-,21+/m0/s1
InChIKey	STHUTAGAHJVPOR-LEWJYISDSA-N
XLogP	4.95
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.35
LogP ≤ 5	4.95
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-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4S)-6-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126340673) is methyl (3R,4S)-6-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3R,4S)-6-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2c(C)cc(Br)cc2C)=C(C#N)[C@@H]1c1ccc(OC)c(Br)c1.

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

The InChIKey is STHUTAGAHJVPOR-LEWJYISDSA-N. The full InChI is InChI=1S/C25H23Br2N3O5S/c1-12-7-15(26)8-13(2)22(12)29-19(31)11-36-24-16(10-28)20(21(23(32)30-24)25(33)35-4)14-5-6-18(34-3)17(27)9-14/h5-9,20-21H,11H2,1-4H3,(H,29,31)(H,30,32)/t20-,21+/m0/s1.

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

methyl (3R,4S)-6-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 637.35 g/mol, XLogP of 4.95, 7 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-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126340673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).