4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid

C21H22N2O3S — CID 70277705

IUPAC4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
SMILESCc1cccc2c1C(Cn1c(=O)n(CCCC(=O)O)c3ccccc31)CS2
InChIInChI=1S/C21H22N2O3S/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22(21(23)26)11-5-10-19(24)25/h2-4,6-9,15H,5,10-13H2,1H3,(H,24,25)
InChIKeyOCQMFWFIJDAGIW-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.87
Rot. Bonds6

About 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid

4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid (PubChem CID 70277705) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
PubChem CID70277705
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
SMILESCc1cccc2c1C(Cn1c(=O)n(CCCC(=O)O)c3ccccc31)CS2
InChIInChI=1S/C21H22N2O3S/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22(21(23)26)11-5-10-19(24)25/h2-4,6-9,15H,5,10-13H2,1H3,(H,24,25)
InChIKeyOCQMFWFIJDAGIW-UHFFFAOYSA-N
XLogP3.87
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid (CID 70277705) is 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid is Cc1cccc2c1C(Cn1c(=O)n(CCCC(=O)O)c3ccccc31)CS2.
What is the InChIKey of 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid?
The InChIKey is OCQMFWFIJDAGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22(21(23)26)11-5-10-19(24)25/h2-4,6-9,15H,5,10-13H2,1H3,(H,24,25).
What are the key properties of 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid?
4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid has a molecular weight of 382.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 70277705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).