ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate

C31H32N2O3S — CID 67359317

About ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate

ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate (PubChem CID 67359317) has the molecular formula C31H32N2O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate
• PubChem CID: 67359317
• Molecular Formula: C31H32N2O3S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.21
• IUPAC Name: ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate
• SMILES: CCOC(=O)[C@H](CCCc1ccccc1)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccc(C)cc21
• InChI: InChI=1S/C31H32N2O3S/c1-4-36-30(34)26(14-9-13-23-11-6-5-7-12-23)33-27-18-21(2)16-17-25(27)32(31(33)35)19-24-20-37-28-15-8-10-22(3)29(24)28/h5-8,10-12,15-18,20,26H,4,9,13-14,19H2,1-3H3/t26-/m0/s1
• InChIKey: JZUDKCVTRRIOEJ-SANMLTNESA-N
• XLogP: 6.81
• TPSA: 53.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate?

The IUPAC name of ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate (CID 67359317) is ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate.

What is the SMILES notation for ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate?

The canonical SMILES for ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate is CCOC(=O)[C@H](CCCc1ccccc1)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccc(C)cc21.

What is the InChIKey of ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate?

The InChIKey is JZUDKCVTRRIOEJ-SANMLTNESA-N. The full InChI is InChI=1S/C31H32N2O3S/c1-4-36-30(34)26(14-9-13-23-11-6-5-7-12-23)33-27-18-21(2)16-17-25(27)32(31(33)35)19-24-20-37-28-15-8-10-22(3)29(24)28/h5-8,10-12,15-18,20,26H,4,9,13-14,19H2,1-3H3/t26-/m0/s1.

What are the key properties of ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate?

ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate has a molecular weight of 512.68 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate is sourced from PubChem (CID 67359317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).