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

C22H20N2O5S — CID 25123881

IUPAC3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanedioic acid
SMILESCc1cccc2scc(Cn3c(=O)n(C(CC(=O)O)CC(=O)O)c4ccccc43)c12
InChIInChI=1S/C22H20N2O5S/c1-13-5-4-8-18-21(13)14(12-30-18)11-23-16-6-2-3-7-17(16)24(22(23)29)15(9-19(25)26)10-20(27)28/h2-8,12,15H,9-11H2,1H3,(H,25,26)(H,27,28)
InChIKeyMMZKIRGTBGBMRT-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.86
Rot. Bonds7

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

3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanedioic acid (PubChem CID 25123881) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanedioic acid.

Molecular Properties

Compound Name3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanedioic acid
PubChem CID25123881
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanedioic acid
SMILESCc1cccc2scc(Cn3c(=O)n(C(CC(=O)O)CC(=O)O)c4ccccc43)c12
InChIInChI=1S/C22H20N2O5S/c1-13-5-4-8-18-21(13)14(12-30-18)11-23-16-6-2-3-7-17(16)24(22(23)29)15(9-19(25)26)10-20(27)28/h2-8,12,15H,9-11H2,1H3,(H,25,26)(H,27,28)
InChIKeyMMZKIRGTBGBMRT-UHFFFAOYSA-N
XLogP3.86
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]pentanedioic acid?
The IUPAC name of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanedioic acid (CID 25123881) is 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanedioic acid.
What is the SMILES notation for 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanedioic acid?
The canonical SMILES for 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanedioic acid is Cc1cccc2scc(Cn3c(=O)n(C(CC(=O)O)CC(=O)O)c4ccccc43)c12.
What is the InChIKey of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanedioic acid?
The InChIKey is MMZKIRGTBGBMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-13-5-4-8-18-21(13)14(12-30-18)11-23-16-6-2-3-7-17(16)24(22(23)29)15(9-19(25)26)10-20(27)28/h2-8,12,15H,9-11H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanedioic acid?
3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanedioic acid has a molecular weight of 424.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]pentanedioic acid is sourced from PubChem (CID 25123881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).