2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid

C12H13N3O2S — CID 112645737

IUPAC2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid
SMILESNc1ccc2nc(SC(C(=O)O)C3CC3)[nH]c2c1
InChIInChI=1S/C12H13N3O2S/c13-7-3-4-8-9(5-7)15-12(14-8)18-10(11(16)17)6-1-2-6/h3-6,10H,1-2,13H2,(H,14,15)(H,16,17)
InChIKeySXCQLSDLLMJSGJ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.10
Rot. Bonds4

About 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid

2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid (PubChem CID 112645737) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid
PubChem CID112645737
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid
SMILESNc1ccc2nc(SC(C(=O)O)C3CC3)[nH]c2c1
InChIInChI=1S/C12H13N3O2S/c13-7-3-4-8-9(5-7)15-12(14-8)18-10(11(16)17)6-1-2-6/h3-6,10H,1-2,13H2,(H,14,15)(H,16,17)
InChIKeySXCQLSDLLMJSGJ-UHFFFAOYSA-N
XLogP2.10
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(azetidin-3-ylsulfanyl)-3H-benzimidazol-5-amine
CID 112645841
(E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid
CID 112645743
2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine
CID 102820465
methyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate
CID 112645747
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 115979905
2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine
CID 107747619
5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 115979892
(2R)-N-cyclopentyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2085547
1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 115979938
4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973863
2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80997558

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid?
The IUPAC name of 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid (CID 112645737) is 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid.
What is the SMILES notation for 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid?
The canonical SMILES for 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid is Nc1ccc2nc(SC(C(=O)O)C3CC3)[nH]c2c1.
What is the InChIKey of 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid?
The InChIKey is SXCQLSDLLMJSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c13-7-3-4-8-9(5-7)15-12(14-8)18-10(11(16)17)6-1-2-6/h3-6,10H,1-2,13H2,(H,14,15)(H,16,17).
What are the key properties of 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid?
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid has a molecular weight of 263.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid is sourced from PubChem (CID 112645737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).