2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid

C11H11N3O3S — CID 84615024

IUPAC2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid
SMILESCC(Sc1nc2ccc(C(=O)O)cc2[nH]1)C(N)=O
InChIInChI=1S/C11H11N3O3S/c1-5(9(12)15)18-11-13-7-3-2-6(10(16)17)4-8(7)14-11/h2-5H,1H3,(H2,12,15)(H,13,14)(H,16,17)
InChIKeyJQMSOTOFPZGKQX-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.23
Rot. Bonds4

About 2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid

2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid (PubChem CID 84615024) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid
PubChem CID84615024
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid
SMILESCC(Sc1nc2ccc(C(=O)O)cc2[nH]1)C(N)=O
InChIInChI=1S/C11H11N3O3S/c1-5(9(12)15)18-11-13-7-3-2-6(10(16)17)4-8(7)14-11/h2-5H,1H3,(H2,12,15)(H,13,14)(H,16,17)
InChIKeyJQMSOTOFPZGKQX-UHFFFAOYSA-N
XLogP1.23
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 36688844
2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 17368247
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
2-[(1R)-1-hydroxyethyl]-3H-benzimidazole-5-carboxylic acid
CID 832002
4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide
CID 40720274
(2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 1322191
N'-[(2R)-2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]benzohydrazide
CID 40520069
2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 650588
2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid
CID 139812504
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide
CID 62901634
4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzoic acid
CID 62875595
2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid
CID 112603089

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid (CID 84615024) is 2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid is CC(Sc1nc2ccc(C(=O)O)cc2[nH]1)C(N)=O.
What is the InChIKey of 2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid?
The InChIKey is JQMSOTOFPZGKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-5(9(12)15)18-11-13-7-3-2-6(10(16)17)4-8(7)14-11/h2-5H,1H3,(H2,12,15)(H,13,14)(H,16,17).
What are the key properties of 2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid?
2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid has a molecular weight of 265.29 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 84615024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).