3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid

C24H18O3S — CID 67185361

IUPAC3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESCC(=O)c1cccc(Cc2cc3cccc(-c4cccc(C(=O)O)c4)c3s2)c1
InChIInChI=1S/C24H18O3S/c1-15(25)17-6-2-5-16(11-17)12-21-14-19-8-4-10-22(23(19)28-21)18-7-3-9-20(13-18)24(26)27/h2-11,13-14H,12H2,1H3,(H,26,27)
InChIKeyMSXFFOTWGVHESF-UHFFFAOYSA-N
MW386.47 g/mol
LogP6.06
Rot. Bonds5

About 3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid

3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid (PubChem CID 67185361) has the molecular formula C24H18O3S and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid
PubChem CID67185361
Molecular FormulaC24H18O3S
Molecular Weight386.47 g/mol
Exact Mass386.10
IUPAC Name3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESCC(=O)c1cccc(Cc2cc3cccc(-c4cccc(C(=O)O)c4)c3s2)c1
InChIInChI=1S/C24H18O3S/c1-15(25)17-6-2-5-16(11-17)12-21-14-19-8-4-10-22(23(19)28-21)18-7-3-9-20(13-18)24(26)27/h2-11,13-14H,12H2,1H3,(H,26,27)
InChIKeyMSXFFOTWGVHESF-UHFFFAOYSA-N
XLogP6.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid?
The IUPAC name of 3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid (CID 67185361) is 3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid?
The canonical SMILES for 3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid is CC(=O)c1cccc(Cc2cc3cccc(-c4cccc(C(=O)O)c4)c3s2)c1.
What is the InChIKey of 3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid?
The InChIKey is MSXFFOTWGVHESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O3S/c1-15(25)17-6-2-5-16(11-17)12-21-14-19-8-4-10-22(23(19)28-21)18-7-3-9-20(13-18)24(26)27/h2-11,13-14H,12H2,1H3,(H,26,27).
What are the key properties of 3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid?
3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid has a molecular weight of 386.47 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-acetylphenyl)methyl]-1-benzothiophen-7-yl]benzoic acid is sourced from PubChem (CID 67185361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).