2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid

C15H18N2O3S — CID 115552115

IUPAC2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCc1cccc2nc(SCC(=O)O)n(CC3CCOC3)c12
InChIInChI=1S/C15H18N2O3S/c1-10-3-2-4-12-14(10)17(7-11-5-6-20-8-11)15(16-12)21-9-13(18)19/h2-4,11H,5-9H2,1H3,(H,18,19)
InChIKeyFKBSMAQGZKAPMV-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.56
Rot. Bonds5

About 2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 115552115) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID115552115
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCc1cccc2nc(SCC(=O)O)n(CC3CCOC3)c12
InChIInChI=1S/C15H18N2O3S/c1-10-3-2-4-12-14(10)17(7-11-5-6-20-8-11)15(16-12)21-9-13(18)19/h2-4,11H,5-9H2,1H3,(H,18,19)
InChIKeyFKBSMAQGZKAPMV-UHFFFAOYSA-N
XLogP2.56
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115552054
2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106405870
2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552138
2-[4-oxo-3-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 62823115
2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763092
2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid
CID 62531701
2-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]sulfanylacetic acid
CID 62825409
2-[3-(cyclobutylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 43298853
2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552100
2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791400
2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836668
4-(oxolan-3-ylmethyl)-3-phenyl-1,2,4-oxadiazol-5-one
CID 75368885

Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 115552115) is 2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid is Cc1cccc2nc(SCC(=O)O)n(CC3CCOC3)c12.
What is the InChIKey of 2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is FKBSMAQGZKAPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10-3-2-4-12-14(10)17(7-11-5-6-20-8-11)15(16-12)21-9-13(18)19/h2-4,11H,5-9H2,1H3,(H,18,19).
What are the key properties of 2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 306.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 115552115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).