3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid

C23H23N3O5S — CID 59497385

IUPAC3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
SMILESCc1cccc2scc(Cn3c(=O)n(CCC(=O)O)c4cc(C(=O)NCCO)ccc43)c12
InChIInChI=1S/C23H23N3O5S/c1-14-3-2-4-19-21(14)16(13-32-19)12-26-17-6-5-15(22(30)24-8-10-27)11-18(17)25(23(26)31)9-7-20(28)29/h2-6,11,13,27H,7-10,12H2,1H3,(H,24,30)(H,28,29)
InChIKeyMSBYKSWRUOLNAI-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.57
Rot. Bonds8

About 3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid

3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid (PubChem CID 59497385) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
PubChem CID59497385
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
SMILESCc1cccc2scc(Cn3c(=O)n(CCC(=O)O)c4cc(C(=O)NCCO)ccc43)c12
InChIInChI=1S/C23H23N3O5S/c1-14-3-2-4-19-21(14)16(13-32-19)12-26-17-6-5-15(22(30)24-8-10-27)11-18(17)25(23(26)31)9-7-20(28)29/h2-6,11,13,27H,7-10,12H2,1H3,(H,24,30)(H,28,29)
InChIKeyMSBYKSWRUOLNAI-UHFFFAOYSA-N
XLogP2.57
TPSA113.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid (CID 59497385) is 3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid is Cc1cccc2scc(Cn3c(=O)n(CCC(=O)O)c4cc(C(=O)NCCO)ccc43)c12.
What is the InChIKey of 3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The InChIKey is MSBYKSWRUOLNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-14-3-2-4-19-21(14)16(13-32-19)12-26-17-6-5-15(22(30)24-8-10-27)11-18(17)25(23(26)31)9-7-20(28)29/h2-6,11,13,27H,7-10,12H2,1H3,(H,24,30)(H,28,29).
What are the key properties of 3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid has a molecular weight of 453.52 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 59497385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).