3-[2-(4-methylthiophen-3-yl)benzimidazol-1-yl]propanoic acid

C15H14N2O2S — CID 79808197

IUPAC3-[2-(4-methylthiophen-3-yl)benzimidazol-1-yl]propanoic acid
SMILESCc1cscc1-c1nc2ccccc2n1CCC(=O)O
InChIInChI=1S/C15H14N2O2S/c1-10-8-20-9-11(10)15-16-12-4-2-3-5-13(12)17(15)7-6-14(18)19/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeySTZJIQBGJKWZQV-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.55
Rot. Bonds4

About 3-[2-(4-methylthiophen-3-yl)benzimidazol-1-yl]propanoic acid

3-[2-(4-methylthiophen-3-yl)benzimidazol-1-yl]propanoic acid (PubChem CID 79808197) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-[2-(4-methylthiophen-3-yl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-methylthiophen-3-yl)benzimidazol-1-yl]propanoic acid
PubChem CID79808197
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name3-[2-(4-methylthiophen-3-yl)benzimidazol-1-yl]propanoic acid
SMILESCc1cscc1-c1nc2ccccc2n1CCC(=O)O
InChIInChI=1S/C15H14N2O2S/c1-10-8-20-9-11(10)15-16-12-4-2-3-5-13(12)17(15)7-6-14(18)19/h2-5,8-9H,6-7H2,1H3,(H,18,19)
InChIKeySTZJIQBGJKWZQV-UHFFFAOYSA-N
XLogP3.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylthiophen-3-yl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-(4-methylthiophen-3-yl)benzimidazol-1-yl]propanoic acid (CID 79808197) is 3-[2-(4-methylthiophen-3-yl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-methylthiophen-3-yl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-methylthiophen-3-yl)benzimidazol-1-yl]propanoic acid is Cc1cscc1-c1nc2ccccc2n1CCC(=O)O.
What is the InChIKey of 3-[2-(4-methylthiophen-3-yl)benzimidazol-1-yl]propanoic acid?
The InChIKey is STZJIQBGJKWZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-10-8-20-9-11(10)15-16-12-4-2-3-5-13(12)17(15)7-6-14(18)19/h2-5,8-9H,6-7H2,1H3,(H,18,19).
What are the key properties of 3-[2-(4-methylthiophen-3-yl)benzimidazol-1-yl]propanoic acid?
3-[2-(4-methylthiophen-3-yl)benzimidazol-1-yl]propanoic acid has a molecular weight of 286.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylthiophen-3-yl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 79808197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).