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

C21H20N2O3S — CID 53249965

IUPAC4-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
SMILESCc1cccc2scc(Cn3c(=O)n(CCCC(=O)O)c4ccccc43)c12
InChIInChI=1S/C21H20N2O3S/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/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25)
InChIKeyWYBNXPWKJQJMLG-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.24
Rot. Bonds6

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

4-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid (PubChem CID 53249965) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
PubChem CID53249965
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name4-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
SMILESCc1cccc2scc(Cn3c(=O)n(CCCC(=O)O)c4ccccc43)c12
InChIInChI=1S/C21H20N2O3S/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/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25)
InChIKeyWYBNXPWKJQJMLG-UHFFFAOYSA-N
XLogP4.24
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid (CID 53249965) is 4-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid is Cc1cccc2scc(Cn3c(=O)n(CCCC(=O)O)c4ccccc43)c12.
What is the InChIKey of 4-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid?
The InChIKey is WYBNXPWKJQJMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/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/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25).
What are the key properties of 4-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid?
4-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid has a molecular weight of 380.47 g/mol, XLogP of 4.24, 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-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 53249965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).