3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid

C19H20N2O4S — CID 86590622

IUPAC3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid
SMILESCOc1ccc2nc(COc3ccc(CC(S)C(=O)O)cc3)n(C)c2c1
InChIInChI=1S/C19H20N2O4S/c1-21-16-10-14(24-2)7-8-15(16)20-18(21)11-25-13-5-3-12(4-6-13)9-17(26)19(22)23/h3-8,10,17,26H,9,11H2,1-2H3,(H,22,23)
InChIKeyLHOKNZIAHNCXDL-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.09
Rot. Bonds7

About 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid

3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid (PubChem CID 86590622) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid
PubChem CID86590622
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid
SMILESCOc1ccc2nc(COc3ccc(CC(S)C(=O)O)cc3)n(C)c2c1
InChIInChI=1S/C19H20N2O4S/c1-21-16-10-14(24-2)7-8-15(16)20-18(21)11-25-13-5-3-12(4-6-13)9-17(26)19(22)23/h3-8,10,17,26H,9,11H2,1-2H3,(H,22,23)
InChIKeyLHOKNZIAHNCXDL-UHFFFAOYSA-N
XLogP3.09
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid?
The IUPAC name of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid (CID 86590622) is 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid.
What is the SMILES notation for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid?
The canonical SMILES for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid is COc1ccc2nc(COc3ccc(CC(S)C(=O)O)cc3)n(C)c2c1.
What is the InChIKey of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid?
The InChIKey is LHOKNZIAHNCXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-21-16-10-14(24-2)7-8-15(16)20-18(21)11-25-13-5-3-12(4-6-13)9-17(26)19(22)23/h3-8,10,17,26H,9,11H2,1-2H3,(H,22,23).
What are the key properties of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid?
3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid has a molecular weight of 372.45 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanoic acid is sourced from PubChem (CID 86590622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).