3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid

C29H27N3O4S — CID 59497631

IUPAC3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid
SMILESCc1cccc2scc(Cn3c(=O)n(CCC(=O)O)c4cc(C(=O)NCCc5ccccc5)ccc43)c12
InChIInChI=1S/C29H27N3O4S/c1-19-6-5-9-25-27(19)22(18-37-25)17-32-23-11-10-21(16-24(23)31(29(32)36)15-13-26(33)34)28(35)30-14-12-20-7-3-2-4-8-20/h2-11,16,18H,12-15,17H2,1H3,(H,30,35)(H,33,34)
InChIKeyCNFIBRQIXCCGON-UHFFFAOYSA-N
MW513.62 g/mol
LogP4.82
Rot. Bonds9

About 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid

3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid (PubChem CID 59497631) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid
PubChem CID59497631
Molecular FormulaC29H27N3O4S
Molecular Weight513.62 g/mol
Exact Mass513.17
IUPAC Name3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid
SMILESCc1cccc2scc(Cn3c(=O)n(CCC(=O)O)c4cc(C(=O)NCCc5ccccc5)ccc43)c12
InChIInChI=1S/C29H27N3O4S/c1-19-6-5-9-25-27(19)22(18-37-25)17-32-23-11-10-21(16-24(23)31(29(32)36)15-13-26(33)34)28(35)30-14-12-20-7-3-2-4-8-20/h2-11,16,18H,12-15,17H2,1H3,(H,30,35)(H,33,34)
InChIKeyCNFIBRQIXCCGON-UHFFFAOYSA-N
XLogP4.82
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
CID 59497385
3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
CID 59497632
N-[2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]ethylsulfonyl]acetamide
CID 59497302
ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate
CID 67359317
N-(benzenesulfonyl)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]acetamide
CID 25124870
3-N-(2-methylphenyl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055274
3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid
CID 25126550
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2-phenylethyl)propanamide
CID 16590260
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid
CID 18467708
1-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 53005123
2,3-dimethyl-N-[2-(2-methylphenyl)ethyl]-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20888436

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid (CID 59497631) is 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid is Cc1cccc2scc(Cn3c(=O)n(CCC(=O)O)c4cc(C(=O)NCCc5ccccc5)ccc43)c12.
What is the InChIKey of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid?
The InChIKey is CNFIBRQIXCCGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-19-6-5-9-25-27(19)22(18-37-25)17-32-23-11-10-21(16-24(23)31(29(32)36)15-13-26(33)34)28(35)30-14-12-20-7-3-2-4-8-20/h2-11,16,18H,12-15,17H2,1H3,(H,30,35)(H,33,34).
What are the key properties of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid?
3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid has a molecular weight of 513.62 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 59497631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).