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

C25H28N2O3S — CID 25126550

IUPAC3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid
SMILESCCCCCC(CC(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21
InChIInChI=1S/C25H28N2O3S/c1-3-4-5-10-19(14-23(28)29)27-21-12-7-6-11-20(21)26(25(27)30)15-18-16-31-22-13-8-9-17(2)24(18)22/h6-9,11-13,16,19H,3-5,10,14-15H2,1-2H3,(H,28,29)
InChIKeyPOEWVCKDHYRIJQ-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.97
Rot. Bonds9

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

3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid (PubChem CID 25126550) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid.

Molecular Properties

Compound Name3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid
PubChem CID25126550
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid
SMILESCCCCCC(CC(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21
InChIInChI=1S/C25H28N2O3S/c1-3-4-5-10-19(14-23(28)29)27-21-12-7-6-11-20(21)26(25(27)30)15-18-16-31-22-13-8-9-17(2)24(18)22/h6-9,11-13,16,19H,3-5,10,14-15H2,1-2H3,(H,28,29)
InChIKeyPOEWVCKDHYRIJQ-UHFFFAOYSA-N
XLogP5.97
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]octanoic acid?
The IUPAC name of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid (CID 25126550) is 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid.
What is the SMILES notation for 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid?
The canonical SMILES for 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid is CCCCCC(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]octanoic acid?
The InChIKey is POEWVCKDHYRIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-3-4-5-10-19(14-23(28)29)27-21-12-7-6-11-20(21)26(25(27)30)15-18-16-31-22-13-8-9-17(2)24(18)22/h6-9,11-13,16,19H,3-5,10,14-15H2,1-2H3,(H,28,29).
What are the key properties of 3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid?
3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid has a molecular weight of 436.58 g/mol, XLogP of 5.97, 9 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]octanoic acid is sourced from PubChem (CID 25126550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).