2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid

C14H16N4O2S — CID 104718580

IUPAC2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid
SMILESCN(C)CCn1c(SCC(=O)O)nc2c(C#N)cccc21
InChIInChI=1S/C14H16N4O2S/c1-17(2)6-7-18-11-5-3-4-10(8-15)13(11)16-14(18)21-9-12(19)20/h3-5H,6-7,9H2,1-2H3,(H,19,20)
InChIKeyMRHCLDZJZIWXIM-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.65
Rot. Bonds6

About 2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid

2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 104718580) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid
PubChem CID104718580
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid
SMILESCN(C)CCn1c(SCC(=O)O)nc2c(C#N)cccc21
InChIInChI=1S/C14H16N4O2S/c1-17(2)6-7-18-11-5-3-4-10(8-15)13(11)16-14(18)21-9-12(19)20/h3-5H,6-7,9H2,1-2H3,(H,19,20)
InChIKeyMRHCLDZJZIWXIM-UHFFFAOYSA-N
XLogP1.65
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyano-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 104718584
2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonitrile
CID 113444999
2-[4-fluoro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 60789741
2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592549
2-[3-[3-(dimethylamino)propyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79275685
2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086295
1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115542757
2-[4-chloro-1-(2,2-dimethylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836709
2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile
CID 106004632
2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66079960
2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188586
ethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate
CID 104718923

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid (CID 104718580) is 2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid is CN(C)CCn1c(SCC(=O)O)nc2c(C#N)cccc21.
What is the InChIKey of 2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is MRHCLDZJZIWXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-17(2)6-7-18-11-5-3-4-10(8-15)13(11)16-14(18)21-9-12(19)20/h3-5H,6-7,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid?
2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 304.38 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 104718580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).