2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid

C13H16N2O4S — CID 5220208

IUPAC2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid
SMILESCCOc1cc2nc(SCC(=O)O)[nH]c2cc1OCC
InChIInChI=1S/C13H16N2O4S/c1-3-18-10-5-8-9(6-11(10)19-4-2)15-13(14-8)20-7-12(16)17/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQLJRYKSNCQBEET-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.54
Rot. Bonds7

About 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid

2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid (PubChem CID 5220208) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid
PubChem CID5220208
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid
SMILESCCOc1cc2nc(SCC(=O)O)[nH]c2cc1OCC
InChIInChI=1S/C13H16N2O4S/c1-3-18-10-5-8-9(6-11(10)19-4-2)15-13(14-8)20-7-12(16)17/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQLJRYKSNCQBEET-UHFFFAOYSA-N
XLogP2.54
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid (CID 5220208) is 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid is CCOc1cc2nc(SCC(=O)O)[nH]c2cc1OCC.
What is the InChIKey of 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid?
The InChIKey is QLJRYKSNCQBEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-3-18-10-5-8-9(6-11(10)19-4-2)15-13(14-8)20-7-12(16)17/h5-6H,3-4,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid?
2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid has a molecular weight of 296.35 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 5220208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).