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

C24H26N2O3S — CID 25123552

IUPAC5-methyl-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCc1cccc2scc(Cn3c(=O)n(C(CC(=O)O)CC(C)C)c4ccccc43)c12
InChIInChI=1S/C24H26N2O3S/c1-15(2)11-18(12-22(27)28)26-20-9-5-4-8-19(20)25(24(26)29)13-17-14-30-21-10-6-7-16(3)23(17)21/h4-10,14-15,18H,11-13H2,1-3H3,(H,27,28)
InChIKeyGVSLTTVFRGXREK-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.44
Rot. Bonds7

About 5-methyl-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid

5-methyl-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (PubChem CID 25123552) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 5-methyl-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
PubChem CID25123552
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name5-methyl-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCc1cccc2scc(Cn3c(=O)n(C(CC(=O)O)CC(C)C)c4ccccc43)c12
InChIInChI=1S/C24H26N2O3S/c1-15(2)11-18(12-22(27)28)26-20-9-5-4-8-19(20)25(24(26)29)13-17-14-30-21-10-6-7-16(3)23(17)21/h4-10,14-15,18H,11-13H2,1-3H3,(H,27,28)
InChIKeyGVSLTTVFRGXREK-UHFFFAOYSA-N
XLogP5.44
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The IUPAC name of 5-methyl-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (CID 25123552) is 5-methyl-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is Cc1cccc2scc(Cn3c(=O)n(C(CC(=O)O)CC(C)C)c4ccccc43)c12.
What is the InChIKey of 5-methyl-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The InChIKey is GVSLTTVFRGXREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-15(2)11-18(12-22(27)28)26-20-9-5-4-8-19(20)25(24(26)29)13-17-14-30-21-10-6-7-16(3)23(17)21/h4-10,14-15,18H,11-13H2,1-3H3,(H,27,28).
What are the key properties of 5-methyl-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
5-methyl-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid has a molecular weight of 422.55 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is sourced from PubChem (CID 25123552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).