methyl (6S)-6-(benzylcarbamoyl)-6-methyl-7-[(4-methylsulfanylphenyl)methyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate

C25H26N4O4S — CID 92750295

About methyl (6S)-6-(benzylcarbamoyl)-6-methyl-7-[(4-methylsulfanylphenyl)methyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate

methyl (6S)-6-(benzylcarbamoyl)-6-methyl-7-[(4-methylsulfanylphenyl)methyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate (PubChem CID 92750295) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is methyl (6S)-6-(benzylcarbamoyl)-6-methyl-7-[(4-methylsulfanylphenyl)methyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-6-(benzylcarbamoyl)-6-methyl-7-[(4-methylsulfanylphenyl)methyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
• PubChem CID: 92750295
• Molecular Formula: C25H26N4O4S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.17
• IUPAC Name: methyl (6S)-6-(benzylcarbamoyl)-6-methyl-7-[(4-methylsulfanylphenyl)methyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
• SMILES: COC(=O)c1ncn2c1C(=O)N(Cc1ccc(SC)cc1)[C@](C)(C(=O)NCc1ccccc1)C2
• InChI: InChI=1S/C25H26N4O4S/c1-25(24(32)26-13-17-7-5-4-6-8-17)15-28-16-27-20(23(31)33-2)21(28)22(30)29(25)14-18-9-11-19(34-3)12-10-18/h4-12,16H,13-15H2,1-3H3,(H,26,32)/t25-/m0/s1
• InChIKey: NFSWUGQGKJPULN-VWLOTQADSA-N
• XLogP: 3.12
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(benzylcarbamoyl)-6-methyl-7-[(4-methylsulfanylphenyl)methyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate?

The IUPAC name of methyl (6S)-6-(benzylcarbamoyl)-6-methyl-7-[(4-methylsulfanylphenyl)methyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate (CID 92750295) is methyl (6S)-6-(benzylcarbamoyl)-6-methyl-7-[(4-methylsulfanylphenyl)methyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate.

What is the SMILES notation for methyl (6S)-6-(benzylcarbamoyl)-6-methyl-7-[(4-methylsulfanylphenyl)methyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate?

The canonical SMILES for methyl (6S)-6-(benzylcarbamoyl)-6-methyl-7-[(4-methylsulfanylphenyl)methyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate is COC(=O)c1ncn2c1C(=O)N(Cc1ccc(SC)cc1)[C@](C)(C(=O)NCc1ccccc1)C2.

What is the InChIKey of methyl (6S)-6-(benzylcarbamoyl)-6-methyl-7-[(4-methylsulfanylphenyl)methyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate?

The InChIKey is NFSWUGQGKJPULN-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-25(24(32)26-13-17-7-5-4-6-8-17)15-28-16-27-20(23(31)33-2)21(28)22(30)29(25)14-18-9-11-19(34-3)12-10-18/h4-12,16H,13-15H2,1-3H3,(H,26,32)/t25-/m0/s1.

What are the key properties of methyl (6S)-6-(benzylcarbamoyl)-6-methyl-7-[(4-methylsulfanylphenyl)methyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate?

methyl (6S)-6-(benzylcarbamoyl)-6-methyl-7-[(4-methylsulfanylphenyl)methyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-6-(benzylcarbamoyl)-6-methyl-7-[(4-methylsulfanylphenyl)methyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate is sourced from PubChem (CID 92750295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).