1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid

C14H12N2O2S — CID 62057395

IUPAC1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCc1ccc(Cn2cnc3cc(C(=O)O)ccc32)s1
InChIInChI=1S/C14H12N2O2S/c1-9-2-4-11(19-9)7-16-8-15-12-6-10(14(17)18)3-5-13(12)16/h2-6,8H,7H2,1H3,(H,17,18)
InChIKeyBYXGOYGMBIKDBI-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.15
Rot. Bonds3

About 1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid

1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 62057395) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID62057395
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCc1ccc(Cn2cnc3cc(C(=O)O)ccc32)s1
InChIInChI=1S/C14H12N2O2S/c1-9-2-4-11(19-9)7-16-8-15-12-6-10(14(17)18)3-5-13(12)16/h2-6,8H,7H2,1H3,(H,17,18)
InChIKeyBYXGOYGMBIKDBI-UHFFFAOYSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid (CID 62057395) is 1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid is Cc1ccc(Cn2cnc3cc(C(=O)O)ccc32)s1.
What is the InChIKey of 1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is BYXGOYGMBIKDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-9-2-4-11(19-9)7-16-8-15-12-6-10(14(17)18)3-5-13(12)16/h2-6,8H,7H2,1H3,(H,17,18).
What are the key properties of 1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid?
1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 272.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 62057395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).