3-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid

C21H20N2O4S — CID 25124206

IUPAC3-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
SMILESCOC(CC(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21
InChIInChI=1S/C21H20N2O4S/c1-13-6-5-9-17-20(13)14(12-28-17)11-22-15-7-3-4-8-16(15)23(21(22)26)18(27-2)10-19(24)25/h3-9,12,18H,10-11H2,1-2H3,(H,24,25)
InChIKeyUSXXXZBCZPGQHV-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.99
Rot. Bonds6

About 3-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid

3-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid (PubChem CID 25124206) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
PubChem CID25124206
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name3-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
SMILESCOC(CC(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21
InChIInChI=1S/C21H20N2O4S/c1-13-6-5-9-17-20(13)14(12-28-17)11-22-15-7-3-4-8-16(15)23(21(22)26)18(27-2)10-19(24)25/h3-9,12,18H,10-11H2,1-2H3,(H,24,25)
InChIKeyUSXXXZBCZPGQHV-UHFFFAOYSA-N
XLogP3.99
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid (CID 25124206) is 3-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid is COC(CC(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21.
What is the InChIKey of 3-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
The InChIKey is USXXXZBCZPGQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13-6-5-9-17-20(13)14(12-28-17)11-22-15-7-3-4-8-16(15)23(21(22)26)18(27-2)10-19(24)25/h3-9,12,18H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 3-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid?
3-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid has a molecular weight of 396.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 25124206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).