3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid

C19H20N2O3S — CID 2772641

IUPAC3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid
SMILESCc1ccc(OCCn2c(SCCC(=O)O)nc3ccccc32)cc1
InChIInChI=1S/C19H20N2O3S/c1-14-6-8-15(9-7-14)24-12-11-21-17-5-3-2-4-16(17)20-19(21)25-13-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23)
InChIKeyKGCGDYADLNUQIH-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.99
Rot. Bonds8

About 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid

3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid (PubChem CID 2772641) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid
PubChem CID2772641
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid
SMILESCc1ccc(OCCn2c(SCCC(=O)O)nc3ccccc32)cc1
InChIInChI=1S/C19H20N2O3S/c1-14-6-8-15(9-7-14)24-12-11-21-17-5-3-2-4-16(17)20-19(21)25-13-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23)
InChIKeyKGCGDYADLNUQIH-UHFFFAOYSA-N
XLogP3.99
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid (CID 2772641) is 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid is Cc1ccc(OCCn2c(SCCC(=O)O)nc3ccccc32)cc1.
What is the InChIKey of 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid?
The InChIKey is KGCGDYADLNUQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-14-6-8-15(9-7-14)24-12-11-21-17-5-3-2-4-16(17)20-19(21)25-13-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23).
What are the key properties of 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid?
3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid has a molecular weight of 356.45 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 2772641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).