2-cyclopropyl-3-(2-methylsulfanylethyl)benzimidazole-5-carboxylic acid

C14H16N2O2S — CID 82790482

IUPAC2-cyclopropyl-3-(2-methylsulfanylethyl)benzimidazole-5-carboxylic acid
SMILESCSCCn1c(C2CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H16N2O2S/c1-19-7-6-16-12-8-10(14(17)18)4-5-11(12)15-13(16)9-2-3-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyPQGHKSCHAMAIAT-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.97
Rot. Bonds5

About 2-cyclopropyl-3-(2-methylsulfanylethyl)benzimidazole-5-carboxylic acid

2-cyclopropyl-3-(2-methylsulfanylethyl)benzimidazole-5-carboxylic acid (PubChem CID 82790482) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-cyclopropyl-3-(2-methylsulfanylethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(2-methylsulfanylethyl)benzimidazole-5-carboxylic acid
PubChem CID82790482
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-cyclopropyl-3-(2-methylsulfanylethyl)benzimidazole-5-carboxylic acid
SMILESCSCCn1c(C2CC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H16N2O2S/c1-19-7-6-16-12-8-10(14(17)18)4-5-11(12)15-13(16)9-2-3-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyPQGHKSCHAMAIAT-UHFFFAOYSA-N
XLogP2.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-3-(2-cyclopropylethyl)benzimidazole-5-carboxylic acid
CID 82773778
2-cyclopropyl-3-(3-hydroxybutyl)benzimidazole-5-carboxylic acid
CID 82790323
2-cyclopropyl-3-[2-(dimethylamino)propyl]benzimidazole-5-carboxylic acid
CID 82773918
2-cyclopropyl-3-[(2-fluorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 18681002
2-cyclopropyl-1-(2-methylsulfanylethyl)benzimidazol-5-amine
CID 63958490
2-cyclobutyl-1-propylbenzimidazole-5-carboxylic acid
CID 82483518
2-cyclopropyl-1-(3-ethoxypropyl)benzimidazole-5-carboxylic acid
CID 43140489
3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144581
2-cyclopropyl-3-(3-methylcyclopentyl)benzimidazole-5-carboxylic acid
CID 114549169
2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid
CID 103463466
3-(cyclopropylmethyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82791209
2-cyclopropyl-1-[2-(ethylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 43566686

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(2-methylsulfanylethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-cyclopropyl-3-(2-methylsulfanylethyl)benzimidazole-5-carboxylic acid (CID 82790482) is 2-cyclopropyl-3-(2-methylsulfanylethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-3-(2-methylsulfanylethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-3-(2-methylsulfanylethyl)benzimidazole-5-carboxylic acid is CSCCn1c(C2CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-cyclopropyl-3-(2-methylsulfanylethyl)benzimidazole-5-carboxylic acid?
The InChIKey is PQGHKSCHAMAIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-19-7-6-16-12-8-10(14(17)18)4-5-11(12)15-13(16)9-2-3-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 2-cyclopropyl-3-(2-methylsulfanylethyl)benzimidazole-5-carboxylic acid?
2-cyclopropyl-3-(2-methylsulfanylethyl)benzimidazole-5-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(2-methylsulfanylethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82790482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).