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

C23H24N2O3S — CID 25125213

IUPAC(3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCC[C@H](CC(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21
InChIInChI=1S/C23H24N2O3S/c1-3-7-17(12-21(26)27)25-19-10-5-4-9-18(19)24(23(25)28)13-16-14-29-20-11-6-8-15(2)22(16)20/h4-6,8-11,14,17H,3,7,12-13H2,1-2H3,(H,26,27)/t17-/m1/s1
InChIKeyWIFCEUYWLIXNBO-QGZVFWFLSA-N
MW408.52 g/mol
LogP5.19
Rot. Bonds7

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

(3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (PubChem CID 25125213) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
PubChem CID25125213
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name(3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCC[C@H](CC(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21
InChIInChI=1S/C23H24N2O3S/c1-3-7-17(12-21(26)27)25-19-10-5-4-9-18(19)24(23(25)28)13-16-14-29-20-11-6-8-15(2)22(16)20/h4-6,8-11,14,17H,3,7,12-13H2,1-2H3,(H,26,27)/t17-/m1/s1
InChIKeyWIFCEUYWLIXNBO-QGZVFWFLSA-N
XLogP5.19
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The IUPAC name of (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (CID 25125213) is (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.
What is the SMILES notation for (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The canonical SMILES for (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is CCC[C@H](CC(=O)O)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21.
What is the InChIKey of (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The InChIKey is WIFCEUYWLIXNBO-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-3-7-17(12-21(26)27)25-19-10-5-4-9-18(19)24(23(25)28)13-16-14-29-20-11-6-8-15(2)22(16)20/h4-6,8-11,14,17H,3,7,12-13H2,1-2H3,(H,26,27)/t17-/m1/s1.
What are the key properties of (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
(3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid has a molecular weight of 408.52 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is sourced from PubChem (CID 25125213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).