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

C27H27BrClN3O5S — CID 126318439

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

methyl (3R,4R)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126318439) has the molecular formula C27H27BrClN3O5S and a molecular weight of 620.95 g/mol. Its IUPAC name is methyl (3R,4R)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4R)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 126318439
• Molecular Formula: C27H27BrClN3O5S
• Molecular Weight: 620.95 g/mol
• Exact Mass: 619.05
• IUPAC Name: methyl (3R,4R)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: CCOc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3c(C)cc(Br)cc3CC)NC(=O)[C@@H]2C(=O)OC)cc1Cl
• InChI: InChI=1S/C27H27BrClN3O5S/c1-5-15-10-17(28)9-14(3)24(15)31-21(33)13-38-26-18(12-30)22(23(25(34)32-26)27(35)36-4)16-7-8-20(37-6-2)19(29)11-16/h7-11,22-23H,5-6,13H2,1-4H3,(H,31,33)(H,32,34)/t22-,23-/m1/s1
• InChIKey: FLOVVAZHNVXQEY-DHIUTWEWSA-N
• XLogP: 5.48
• TPSA: 117.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.95
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (3R,4R)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126318439) is methyl (3R,4R)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3R,4R)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3c(C)cc(Br)cc3CC)NC(=O)[C@@H]2C(=O)OC)cc1Cl.

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

The InChIKey is FLOVVAZHNVXQEY-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H27BrClN3O5S/c1-5-15-10-17(28)9-14(3)24(15)31-21(33)13-38-26-18(12-30)22(23(25(34)32-26)27(35)36-4)16-7-8-20(37-6-2)19(29)11-16/h7-11,22-23H,5-6,13H2,1-4H3,(H,31,33)(H,32,34)/t22-,23-/m1/s1.

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

methyl (3R,4R)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 620.95 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-(3-chloro-4-ethoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126318439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).