2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid

C15H17N3O2S — CID 104718584

IUPAC2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
SMILESCCCCCn1c(SCC(=O)O)nc2c(C#N)cccc21
InChIInChI=1S/C15H17N3O2S/c1-2-3-4-8-18-12-7-5-6-11(9-16)14(12)17-15(18)21-10-13(19)20/h5-7H,2-4,8,10H2,1H3,(H,19,20)
InChIKeyKDVNGIXXZKRDCT-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.27
Rot. Bonds7

About 2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid

2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 104718584) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
PubChem CID104718584
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
SMILESCCCCCn1c(SCC(=O)O)nc2c(C#N)cccc21
InChIInChI=1S/C15H17N3O2S/c1-2-3-4-8-18-12-7-5-6-11(9-16)14(12)17-15(18)21-10-13(19)20/h5-7H,2-4,8,10H2,1H3,(H,19,20)
InChIKeyKDVNGIXXZKRDCT-UHFFFAOYSA-N
XLogP3.27
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 104718580
2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353
2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 60789741
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
ethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate
CID 104718923
2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836709
2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836728
2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile
CID 104719884
2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 7063825
2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188586
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074632

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid (CID 104718584) is 2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid is CCCCCn1c(SCC(=O)O)nc2c(C#N)cccc21.
What is the InChIKey of 2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is KDVNGIXXZKRDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-2-3-4-8-18-12-7-5-6-11(9-16)14(12)17-15(18)21-10-13(19)20/h5-7H,2-4,8,10H2,1H3,(H,19,20).
What are the key properties of 2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid?
2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 303.39 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 104718584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).