5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid

C13H11N3O3S — CID 115979892

IUPAC5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid
SMILESNc1ccc2nc(SCc3cc(C(=O)O)co3)[nH]c2c1
InChIInChI=1S/C13H11N3O3S/c14-8-1-2-10-11(4-8)16-13(15-10)20-6-9-3-7(5-19-9)12(17)18/h1-5H,6,14H2,(H,15,16)(H,17,18)
InChIKeyMKQIZFGLKZIMJH-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.73
Rot. Bonds4

About 5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid

5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 115979892) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid
PubChem CID115979892
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid
SMILESNc1ccc2nc(SCc3cc(C(=O)O)co3)[nH]c2c1
InChIInChI=1S/C13H11N3O3S/c14-8-1-2-10-11(4-8)16-13(15-10)20-6-9-3-7(5-19-9)12(17)18/h1-5H,6,14H2,(H,15,16)(H,17,18)
InChIKeyMKQIZFGLKZIMJH-UHFFFAOYSA-N
XLogP2.73
TPSA105.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973863
(E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid
CID 112645743
5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one
CID 75426662
1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 115979938
5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 62874584
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
5-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-3-carboxylic acid
CID 62267988
2-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 112645813
2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine
CID 112645835
2-(quinolin-2-ylmethylsulfanyl)-3H-benzimidazole-5-carboxylic acid
CID 139812504

Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid (CID 115979892) is 5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid is Nc1ccc2nc(SCc3cc(C(=O)O)co3)[nH]c2c1.
What is the InChIKey of 5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is MKQIZFGLKZIMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c14-8-1-2-10-11(4-8)16-13(15-10)20-6-9-3-7(5-19-9)12(17)18/h1-5H,6,14H2,(H,15,16)(H,17,18).
What are the key properties of 5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid?
5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 289.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 115979892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).