3-(1-benzylbenzimidazol-2-yl)sulfanylpropanoic acid

C17H16N2O2S — CID 776881

IUPAC3-(1-benzylbenzimidazol-2-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C17H16N2O2S/c20-16(21)10-11-22-17-18-14-8-4-5-9-15(14)19(17)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
InChIKeyUDUOYLNQWQXCTM-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.65
Rot. Bonds6

About 3-(1-benzylbenzimidazol-2-yl)sulfanylpropanoic acid

3-(1-benzylbenzimidazol-2-yl)sulfanylpropanoic acid (PubChem CID 776881) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-(1-benzylbenzimidazol-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(1-benzylbenzimidazol-2-yl)sulfanylpropanoic acid
PubChem CID776881
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-(1-benzylbenzimidazol-2-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C17H16N2O2S/c20-16(21)10-11-22-17-18-14-8-4-5-9-15(14)19(17)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
InChIKeyUDUOYLNQWQXCTM-UHFFFAOYSA-N
XLogP3.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylbenzimidazol-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(1-benzylbenzimidazol-2-yl)sulfanylpropanoic acid (CID 776881) is 3-(1-benzylbenzimidazol-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(1-benzylbenzimidazol-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(1-benzylbenzimidazol-2-yl)sulfanylpropanoic acid is O=C(O)CCSc1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 3-(1-benzylbenzimidazol-2-yl)sulfanylpropanoic acid?
The InChIKey is UDUOYLNQWQXCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c20-16(21)10-11-22-17-18-14-8-4-5-9-15(14)19(17)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21).
What are the key properties of 3-(1-benzylbenzimidazol-2-yl)sulfanylpropanoic acid?
3-(1-benzylbenzimidazol-2-yl)sulfanylpropanoic acid has a molecular weight of 312.39 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylbenzimidazol-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 776881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).