2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid

C14H16N2O2S — CID 83135925

IUPAC2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(CC3CCSCC3)nc12
InChIInChI=1S/C14H16N2O2S/c17-14(18)10-2-1-3-11-13(10)16-12(15-11)8-9-4-6-19-7-5-9/h1-3,9H,4-8H2,(H,15,16)(H,17,18)
InChIKeyTZRGEGCWAKGELV-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.95
Rot. Bonds3

About 2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid

2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 83135925) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid
PubChem CID83135925
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(CC3CCSCC3)nc12
InChIInChI=1S/C14H16N2O2S/c17-14(18)10-2-1-3-11-13(10)16-12(15-11)8-9-4-6-19-7-5-9/h1-3,9H,4-8H2,(H,15,16)(H,17,18)
InChIKeyTZRGEGCWAKGELV-UHFFFAOYSA-N
XLogP2.95
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-(thian-4-ylmethyl)-1H-benzimidazole
CID 83135923
2-(hydroxymethyl)-1H-benzimidazole-4-carboxylic acid
CID 19759729
4-[(4-hydroxy-1H-benzimidazol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 18732368
2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 83136569
2-[(4-fluorophenyl)methyl]-1H-benzimidazole-4-carboxylic acid
CID 63032815
2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 67915177
6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid
CID 114263397
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1H-benzimidazole-4-carboxylic acid
CID 70132244
2-(3-methoxybutyl)-1H-benzimidazole-4-carboxylic acid
CID 113382181
2-(cyclopentylmethyl)-1H-benzimidazol-4-amine
CID 63691018
2-(thiolan-3-ylmethyl)benzoic acid
CID 105479602
4-chloro-2-(cycloheptylmethyl)-1H-benzimidazole
CID 114458303

Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid (CID 83135925) is 2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(CC3CCSCC3)nc12.
What is the InChIKey of 2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is TZRGEGCWAKGELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-14(18)10-2-1-3-11-13(10)16-12(15-11)8-9-4-6-19-7-5-9/h1-3,9H,4-8H2,(H,15,16)(H,17,18).
What are the key properties of 2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid?
2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 83135925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).