2-[2-[(2-methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid

C19H18N2O5S — CID 11696710

IUPAC2-[2-[(2-methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCOC(=O)c1ccc(OC)c(CSc2nc3ccccc3n2CC(=O)O)c1
InChIInChI=1S/C19H18N2O5S/c1-25-16-8-7-12(18(24)26-2)9-13(16)11-27-19-20-14-5-3-4-6-15(14)21(19)10-17(22)23/h3-9H,10-11H2,1-2H3,(H,22,23)
InChIKeyRPGPNPQJGLKDDR-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.21
Rot. Bonds7

About 2-[2-[(2-methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid

2-[2-[(2-methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 11696710) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[2-[(2-methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID11696710
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name2-[2-[(2-methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCOC(=O)c1ccc(OC)c(CSc2nc3ccccc3n2CC(=O)O)c1
InChIInChI=1S/C19H18N2O5S/c1-25-16-8-7-12(18(24)26-2)9-13(16)11-27-19-20-14-5-3-4-6-15(14)21(19)10-17(22)23/h3-9H,10-11H2,1-2H3,(H,22,23)
InChIKeyRPGPNPQJGLKDDR-UHFFFAOYSA-N
XLogP3.21
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(2-methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid (CID 11696710) is 2-[2-[(2-methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is COC(=O)c1ccc(OC)c(CSc2nc3ccccc3n2CC(=O)O)c1.
What is the InChIKey of 2-[2-[(2-methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is RPGPNPQJGLKDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-25-16-8-7-12(18(24)26-2)9-13(16)11-27-19-20-14-5-3-4-6-15(14)21(19)10-17(22)23/h3-9H,10-11H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-[(2-methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[(2-methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 386.43 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 11696710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).