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

C20H18N2O3S — CID 56666720

IUPAC3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
SMILESCc1cccc2scc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c12
InChIInChI=1S/C20H18N2O3S/c1-13-5-4-8-17-19(13)14(12-26-17)11-22-16-7-3-2-6-15(16)21(20(22)25)10-9-18(23)24/h2-8,12H,9-11H2,1H3,(H,23,24)
InChIKeyXAIBYEBSDCVCAA-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.85
Rot. Bonds5

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

3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid (PubChem CID 56666720) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
PubChem CID56666720
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
SMILESCc1cccc2scc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c12
InChIInChI=1S/C20H18N2O3S/c1-13-5-4-8-17-19(13)14(12-26-17)11-22-16-7-3-2-6-15(16)21(20(22)25)10-9-18(23)24/h2-8,12H,9-11H2,1H3,(H,23,24)
InChIKeyXAIBYEBSDCVCAA-UHFFFAOYSA-N
XLogP3.85
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid (CID 56666720) is 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid is Cc1cccc2scc(Cn3c(=O)n(CCC(=O)O)c4ccccc43)c12.
What is the InChIKey of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The InChIKey is XAIBYEBSDCVCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-13-5-4-8-17-19(13)14(12-26-17)11-22-16-7-3-2-6-15(16)21(20(22)25)10-9-18(23)24/h2-8,12H,9-11H2,1H3,(H,23,24).
What are the key properties of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid has a molecular weight of 366.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 56666720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).