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

C16H22N2O2S — CID 115552100

IUPAC2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C(C)C)n1c(SCC(=O)O)nc2cccc(C)c21
InChIInChI=1S/C16H22N2O2S/c1-5-13(10(2)3)18-15-11(4)7-6-8-12(15)17-16(18)21-9-14(19)20/h6-8,10,13H,5,9H2,1-4H3,(H,19,20)
InChIKeyOLNCJXUUTRGKNO-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.13
Rot. Bonds6

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

2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 115552100) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID115552100
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C(C)C)n1c(SCC(=O)O)nc2cccc(C)c21
InChIInChI=1S/C16H22N2O2S/c1-5-13(10(2)3)18-15-11(4)7-6-8-12(15)17-16(18)21-9-14(19)20/h6-8,10,13H,5,9H2,1-4H3,(H,19,20)
InChIKeyOLNCJXUUTRGKNO-UHFFFAOYSA-N
XLogP4.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-fluoro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61472464
2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470265
2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763092
2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115552054
2-(chloromethyl)-7-methyl-1-(2-methylpentan-3-yl)benzimidazole
CID 113334040
2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104828968
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-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 64604078
2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661304
2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552115
2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661268

Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 115552100) is 2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid is CCC(C(C)C)n1c(SCC(=O)O)nc2cccc(C)c21.
What is the InChIKey of 2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is OLNCJXUUTRGKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-5-13(10(2)3)18-15-11(4)7-6-8-12(15)17-16(18)21-9-14(19)20/h6-8,10,13H,5,9H2,1-4H3,(H,19,20).
What are the key properties of 2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 306.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 115552100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).