5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid

C26H16O4S2 — CID 139404172

IUPAC5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3c(C(=O)c4ccccc4)sc4cc(O)ccc34)cc2)s1
InChIInChI=1S/C26H16O4S2/c27-18-10-11-19-22(14-18)32-25(24(28)17-4-2-1-3-5-17)23(19)16-8-6-15(7-9-16)20-12-13-21(31-20)26(29)30/h1-14,27H,(H,29,30)
InChIKeyWKJLZWWYKZGSKX-UHFFFAOYSA-N
MW456.54 g/mol
LogP6.93
Rot. Bonds5

About 5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid

5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid (PubChem CID 139404172) has the molecular formula C26H16O4S2 and a molecular weight of 456.54 g/mol. Its IUPAC name is 5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid
PubChem CID139404172
Molecular FormulaC26H16O4S2
Molecular Weight456.54 g/mol
Exact Mass456.05
IUPAC Name5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3c(C(=O)c4ccccc4)sc4cc(O)ccc34)cc2)s1
InChIInChI=1S/C26H16O4S2/c27-18-10-11-19-22(14-18)32-25(24(28)17-4-2-1-3-5-17)23(19)16-8-6-15(7-9-16)20-12-13-21(31-20)26(29)30/h1-14,27H,(H,29,30)
InChIKeyWKJLZWWYKZGSKX-UHFFFAOYSA-N
XLogP6.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 139404105
4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 139404194
4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazol-3-one
CID 139404181
[6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 139404089
[6-hydroxy-3-[4-(3-hydroxyfuran-2-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 139404109
2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid
CID 139403890
3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 139403964
[3-[4-(4-aminofuran-3-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 139403880
[6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 140896393
[5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate
CID 153423206
2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 157316029
5-(4-phenylphenyl)thiophene-2-carboxylic acid
CID 7130760

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid (CID 139404172) is 5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2ccc(-c3c(C(=O)c4ccccc4)sc4cc(O)ccc34)cc2)s1.
What is the InChIKey of 5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is WKJLZWWYKZGSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O4S2/c27-18-10-11-19-22(14-18)32-25(24(28)17-4-2-1-3-5-17)23(19)16-8-6-15(7-9-16)20-12-13-21(31-20)26(29)30/h1-14,27H,(H,29,30).
What are the key properties of 5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid?
5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 6.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 139404172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).