2-cyclopentyl-4-(5-phenylthieno[2,3-b]pyridin-3-yl)benzoic acid

C25H21NO2S — CID 164627632

IUPAC2-cyclopentyl-4-(5-phenylthieno[2,3-b]pyridin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2csc3ncc(-c4ccccc4)cc23)cc1C1CCCC1
InChIInChI=1S/C25H21NO2S/c27-25(28)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-29-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,27,28)
InChIKeyLIHGFLPDHFTNOG-UHFFFAOYSA-N
MW399.52 g/mol
LogP6.99
Rot. Bonds4

About 2-cyclopentyl-4-(5-phenylthieno[2,3-b]pyridin-3-yl)benzoic acid

2-cyclopentyl-4-(5-phenylthieno[2,3-b]pyridin-3-yl)benzoic acid (PubChem CID 164627632) has the molecular formula C25H21NO2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-cyclopentyl-4-(5-phenylthieno[2,3-b]pyridin-3-yl)benzoic acid.

Molecular Properties

Compound Name2-cyclopentyl-4-(5-phenylthieno[2,3-b]pyridin-3-yl)benzoic acid
PubChem CID164627632
Molecular FormulaC25H21NO2S
Molecular Weight399.52 g/mol
Exact Mass399.13
IUPAC Name2-cyclopentyl-4-(5-phenylthieno[2,3-b]pyridin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2csc3ncc(-c4ccccc4)cc23)cc1C1CCCC1
InChIInChI=1S/C25H21NO2S/c27-25(28)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-29-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,27,28)
InChIKeyLIHGFLPDHFTNOG-UHFFFAOYSA-N
XLogP6.99
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Thieno[2,3-c]pyridine-2-carboxylic acid,4-[1,1'-biphenyl]-3-yl-
CID 25218750
4-[2-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-5-yl]benzoic acid
CID 44275469
4-Phenylthieno[2,3-c]pyridine-2-carboxylic acid
CID 49830794
2-[2-Methyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]pentanoic acid
CID 71526738
4-(3-Fluorophenyl)thieno[2,3-c]pyridine-2-carboxylic acid
CID 49830793
4-[2-(2-Propyl-4-pyridyl)thiazol-4-yl]benzoic acid
CID 118709524
6-Biphenyl-4-yl-thieno[2,3-b]pyridine-4-carboxylic acid
CID 44286048
US20230348450, Example 277
CID 162757069
US20230348450, Example 287
CID 162757195
2-Cyclopentyl-4-thieno[2,3-b]pyridin-3-ylbenzoic acid
CID 164609318
Benzo[b]thiophene-6-carboxylic acid,3-cyclopentyl-2-(2-pyridinyl)-
CID 514282
7-(4-Cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-formic Acid
CID 122582174

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(5-phenylthieno[2,3-b]pyridin-3-yl)benzoic acid?
The IUPAC name of 2-cyclopentyl-4-(5-phenylthieno[2,3-b]pyridin-3-yl)benzoic acid (CID 164627632) is 2-cyclopentyl-4-(5-phenylthieno[2,3-b]pyridin-3-yl)benzoic acid.
What is the SMILES notation for 2-cyclopentyl-4-(5-phenylthieno[2,3-b]pyridin-3-yl)benzoic acid?
The canonical SMILES for 2-cyclopentyl-4-(5-phenylthieno[2,3-b]pyridin-3-yl)benzoic acid is O=C(O)c1ccc(-c2csc3ncc(-c4ccccc4)cc23)cc1C1CCCC1.
What is the InChIKey of 2-cyclopentyl-4-(5-phenylthieno[2,3-b]pyridin-3-yl)benzoic acid?
The InChIKey is LIHGFLPDHFTNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S/c27-25(28)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-29-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,27,28).
What are the key properties of 2-cyclopentyl-4-(5-phenylthieno[2,3-b]pyridin-3-yl)benzoic acid?
2-cyclopentyl-4-(5-phenylthieno[2,3-b]pyridin-3-yl)benzoic acid has a molecular weight of 399.52 g/mol, XLogP of 6.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(5-phenylthieno[2,3-b]pyridin-3-yl)benzoic acid is sourced from PubChem (CID 164627632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).