5-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-oxopentanoic acid

C23H22N2O5S — CID 25123548

IUPAC5-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-oxopentanoic acid
SMILESCOC(=O)CC(CC(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21
InChIInChI=1S/C23H22N2O5S/c1-14-6-5-9-19-22(14)15(13-31-19)12-24-17-7-3-4-8-18(17)25(23(24)29)16(10-20(26)27)11-21(28)30-2/h3-9,13,16H,10-12H2,1-2H3,(H,26,27)
InChIKeyDXEZHURRZQOANV-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.95
Rot. Bonds7

About 5-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-oxopentanoic acid

5-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-oxopentanoic acid (PubChem CID 25123548) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 5-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-oxopentanoic acid
PubChem CID25123548
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name5-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-oxopentanoic acid
SMILESCOC(=O)CC(CC(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21
InChIInChI=1S/C23H22N2O5S/c1-14-6-5-9-19-22(14)15(13-31-19)12-24-17-7-3-4-8-18(17)25(23(24)29)16(10-20(26)27)11-21(28)30-2/h3-9,13,16H,10-12H2,1-2H3,(H,26,27)
InChIKeyDXEZHURRZQOANV-UHFFFAOYSA-N
XLogP3.95
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-oxopentanoic acid?
The IUPAC name of 5-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-oxopentanoic acid (CID 25123548) is 5-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-oxopentanoic acid is COC(=O)CC(CC(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21.
What is the InChIKey of 5-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-oxopentanoic acid?
The InChIKey is DXEZHURRZQOANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-14-6-5-9-19-22(14)15(13-31-19)12-24-17-7-3-4-8-18(17)25(23(24)29)16(10-20(26)27)11-21(28)30-2/h3-9,13,16H,10-12H2,1-2H3,(H,26,27).
What are the key properties of 5-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-oxopentanoic acid?
5-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-oxopentanoic acid has a molecular weight of 438.51 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 25123548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).