methyl 4-[(4R)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate

C23H20BrN3O4S — CID 126324128

About methyl 4-[(4R)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate

methyl 4-[(4R)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate (PubChem CID 126324128) has the molecular formula C23H20BrN3O4S and a molecular weight of 514.40 g/mol. Its IUPAC name is methyl 4-[(4R)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(4R)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
• PubChem CID: 126324128
• Molecular Formula: C23H20BrN3O4S
• Molecular Weight: 514.40 g/mol
• Exact Mass: 513.04
• IUPAC Name: methyl 4-[(4R)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccc(C)cc3Br)=C2C#N)cc1
• InChI: InChI=1S/C23H20BrN3O4S/c1-13-3-8-19(18(24)9-13)26-21(29)12-32-22-17(11-25)16(10-20(28)27-22)14-4-6-15(7-5-14)23(30)31-2/h3-9,16H,10,12H2,1-2H3,(H,26,29)(H,27,28)/t16-/m1/s1
• InChIKey: SIZMSOBNAOVTFV-MRXNPFEDSA-N
• XLogP: 4.25
• TPSA: 108.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.40
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4R)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate?

The IUPAC name of methyl 4-[(4R)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate (CID 126324128) is methyl 4-[(4R)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate.

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

The canonical SMILES for methyl 4-[(4R)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate is COC(=O)c1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccc(C)cc3Br)=C2C#N)cc1.

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

The InChIKey is SIZMSOBNAOVTFV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H20BrN3O4S/c1-13-3-8-19(18(24)9-13)26-21(29)12-32-22-17(11-25)16(10-20(28)27-22)14-4-6-15(7-5-14)23(30)31-2/h3-9,16H,10,12H2,1-2H3,(H,26,29)(H,27,28)/t16-/m1/s1.

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

methyl 4-[(4R)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate has a molecular weight of 514.40 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(4R)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate is sourced from PubChem (CID 126324128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).