3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid

C26H17NO4S — CID 54747130

IUPAC3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(-c3csc4[nH]c(=O)c(-c5ccccc5)c(O)c34)cc2)c1
InChIInChI=1S/C26H17NO4S/c28-23-21(17-5-2-1-3-6-17)24(29)27-25-22(23)20(14-32-25)16-11-9-15(10-12-16)18-7-4-8-19(13-18)26(30)31/h1-14H,(H,30,31)(H2,27,28,29)
InChIKeyFDLAYOULWSBJHH-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.99
Rot. Bonds4

About 3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid

3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid (PubChem CID 54747130) has the molecular formula C26H17NO4S and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid
PubChem CID54747130
Molecular FormulaC26H17NO4S
Molecular Weight439.49 g/mol
Exact Mass439.09
IUPAC Name3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(-c3csc4[nH]c(=O)c(-c5ccccc5)c(O)c34)cc2)c1
InChIInChI=1S/C26H17NO4S/c28-23-21(17-5-2-1-3-6-17)24(29)27-25-22(23)20(14-32-25)16-11-9-15(10-12-16)18-7-4-8-19(13-18)26(30)31/h1-14H,(H,30,31)(H2,27,28,29)
InChIKeyFDLAYOULWSBJHH-UHFFFAOYSA-N
XLogP5.99
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid with MolForge

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Related Compounds

2-Benzamido-5-phenylthiophene-3-carboxylic acid
CID 709215
2-[(3-Methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 747204
2-(4-Fluoro-benzoylamino)-4-phenyl-thiophene-3-carboxylic acid
CID 829695
2-(4-Fluorobenzamido)-4-(p-tolyl)thiophene-3-carboxylic acid
CID 1353686
2-[(2-Fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2063873
2-(4-Methylbenzamido)-4-phenylthiophene-3-carboxylic acid
CID 709222
2-(2-Fluoro-benzoylamino)-4-phenyl-thiophene-3-carboxylic acid
CID 829698
4-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 950131
3-butan-2-yl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
CID 54694605
2-[(2-Fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1353136
2-[(3-Phenylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 3767979
2-[(4-Fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 722907

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid?
The IUPAC name of 3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid (CID 54747130) is 3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid.
What is the SMILES notation for 3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid?
The canonical SMILES for 3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(-c3csc4[nH]c(=O)c(-c5ccccc5)c(O)c34)cc2)c1.
What is the InChIKey of 3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid?
The InChIKey is FDLAYOULWSBJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO4S/c28-23-21(17-5-2-1-3-6-17)24(29)27-25-22(23)20(14-32-25)16-11-9-15(10-12-16)18-7-4-8-19(13-18)26(30)31/h1-14H,(H,30,31)(H2,27,28,29).
What are the key properties of 3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid?
3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid has a molecular weight of 439.49 g/mol, XLogP of 5.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid is sourced from PubChem (CID 54747130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).