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

C27H26BrN3O6S — CID 126317413

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

methyl (3S,4S)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126317413) has the molecular formula C27H26BrN3O6S and a molecular weight of 600.49 g/mol. Its IUPAC name is methyl (3S,4S)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4S)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 126317413
• Molecular Formula: C27H26BrN3O6S
• Molecular Weight: 600.49 g/mol
• Exact Mass: 599.07
• IUPAC Name: methyl (3S,4S)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: CCc1cc(Br)cc(C)c1NC(=O)CSC1=C(C#N)[C@H](c2ccc(C(=O)OC)cc2)[C@H](C(=O)OC)C(=O)N1
• InChI: InChI=1S/C27H26BrN3O6S/c1-5-15-11-18(28)10-14(2)23(15)30-20(32)13-38-25-19(12-29)21(22(24(33)31-25)27(35)37-4)16-6-8-17(9-7-16)26(34)36-3/h6-11,21-22H,5,13H2,1-4H3,(H,30,32)(H,31,33)/t21-,22-/m0/s1
• InChIKey: FBCMSXVVSUVKCP-VXKWHMMOSA-N
• XLogP: 4.22
• TPSA: 134.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.49
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (3S,4S)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126317413) is methyl (3S,4S)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4S)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCc1cc(Br)cc(C)c1NC(=O)CSC1=C(C#N)[C@H](c2ccc(C(=O)OC)cc2)[C@H](C(=O)OC)C(=O)N1.

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

The InChIKey is FBCMSXVVSUVKCP-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H26BrN3O6S/c1-5-15-11-18(28)10-14(2)23(15)30-20(32)13-38-25-19(12-29)21(22(24(33)31-25)27(35)37-4)16-6-8-17(9-7-16)26(34)36-3/h6-11,21-22H,5,13H2,1-4H3,(H,30,32)(H,31,33)/t21-,22-/m0/s1.

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

methyl (3S,4S)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 600.49 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S)-6-[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126317413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).