1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid

C15H14N2O3S — CID 61474333

IUPAC1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESCc1ccc(C(C)n2c(=O)[nH]c3cc(C(=O)O)ccc32)s1
InChIInChI=1S/C15H14N2O3S/c1-8-3-6-13(21-8)9(2)17-12-5-4-10(14(18)19)7-11(12)16-15(17)20/h3-7,9H,1-2H3,(H,16,20)(H,18,19)
InChIKeyVSGJJJJSTDZGRL-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.01
Rot. Bonds3

About 1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid

1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid (PubChem CID 61474333) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid
PubChem CID61474333
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESCc1ccc(C(C)n2c(=O)[nH]c3cc(C(=O)O)ccc32)s1
InChIInChI=1S/C15H14N2O3S/c1-8-3-6-13(21-8)9(2)17-12-5-4-10(14(18)19)7-11(12)16-15(17)20/h3-7,9H,1-2H3,(H,16,20)(H,18,19)
InChIKeyVSGJJJJSTDZGRL-UHFFFAOYSA-N
XLogP3.01
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid (CID 61474333) is 1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid is Cc1ccc(C(C)n2c(=O)[nH]c3cc(C(=O)O)ccc32)s1.
What is the InChIKey of 1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid?
The InChIKey is VSGJJJJSTDZGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-8-3-6-13(21-8)9(2)17-12-5-4-10(14(18)19)7-11(12)16-15(17)20/h3-7,9H,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid?
1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 61474333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).