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

C22H22N2O3S — CID 25124872

IUPAC3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid
SMILESCCC(CC(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21
InChIInChI=1S/C22H22N2O3S/c1-3-16(11-20(25)26)24-18-9-5-4-8-17(18)23(22(24)27)12-15-13-28-19-10-6-7-14(2)21(15)19/h4-10,13,16H,3,11-12H2,1-2H3,(H,25,26)
InChIKeyYPGXAUMOKOWVPX-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.80
Rot. Bonds6

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

3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid (PubChem CID 25124872) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid
PubChem CID25124872
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid
SMILESCCC(CC(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21
InChIInChI=1S/C22H22N2O3S/c1-3-16(11-20(25)26)24-18-9-5-4-8-17(18)23(22(24)27)12-15-13-28-19-10-6-7-14(2)21(15)19/h4-10,13,16H,3,11-12H2,1-2H3,(H,25,26)
InChIKeyYPGXAUMOKOWVPX-UHFFFAOYSA-N
XLogP4.80
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid?
The IUPAC name of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid (CID 25124872) is 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid.
What is the SMILES notation for 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid?
The canonical SMILES for 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid is CCC(CC(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21.
What is the InChIKey of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid?
The InChIKey is YPGXAUMOKOWVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-3-16(11-20(25)26)24-18-9-5-4-8-17(18)23(22(24)27)12-15-13-28-19-10-6-7-14(2)21(15)19/h4-10,13,16H,3,11-12H2,1-2H3,(H,25,26).
What are the key properties of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid?
3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid has a molecular weight of 394.50 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid is sourced from PubChem (CID 25124872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).