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

C20H22N2O4S — CID 21137743

IUPAC3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfanylpropanoic acid
SMILESCOc1ccc2nc(COc3ccc(CC(SC)C(=O)O)cc3)n(C)c2c1
InChIInChI=1S/C20H22N2O4S/c1-22-17-11-15(25-2)8-9-16(17)21-19(22)12-26-14-6-4-13(5-7-14)10-18(27-3)20(23)24/h4-9,11,18H,10,12H2,1-3H3,(H,23,24)
InChIKeyQDOFIAYRGLPPIZ-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.52
Rot. Bonds8

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

3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfanylpropanoic acid (PubChem CID 21137743) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfanylpropanoic acid
PubChem CID21137743
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfanylpropanoic acid
SMILESCOc1ccc2nc(COc3ccc(CC(SC)C(=O)O)cc3)n(C)c2c1
InChIInChI=1S/C20H22N2O4S/c1-22-17-11-15(25-2)8-9-16(17)21-19(22)12-26-14-6-4-13(5-7-14)10-18(27-3)20(23)24/h4-9,11,18H,10,12H2,1-3H3,(H,23,24)
InChIKeyQDOFIAYRGLPPIZ-UHFFFAOYSA-N
XLogP3.52
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfanylpropanoic acid?
The IUPAC name of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfanylpropanoic acid (CID 21137743) is 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfanylpropanoic acid.
What is the SMILES notation for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfanylpropanoic acid?
The canonical SMILES for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfanylpropanoic acid is COc1ccc2nc(COc3ccc(CC(SC)C(=O)O)cc3)n(C)c2c1.
What is the InChIKey of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfanylpropanoic acid?
The InChIKey is QDOFIAYRGLPPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-22-17-11-15(25-2)8-9-16(17)21-19(22)12-26-14-6-4-13(5-7-14)10-18(27-3)20(23)24/h4-9,11,18H,10,12H2,1-3H3,(H,23,24).
What are the key properties of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfanylpropanoic acid?
3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfanylpropanoic acid has a molecular weight of 386.47 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 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-methylsulfanylpropanoic acid is sourced from PubChem (CID 21137743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).