3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid

C19H17NO2S — CID 514282

IUPAC3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCC3)c(-c3ccccn3)sc2c1
InChIInChI=1S/C19H17NO2S/c21-19(22)13-8-9-14-16(11-13)23-18(15-7-3-4-10-20-15)17(14)12-5-1-2-6-12/h3-4,7-12H,1-2,5-6H2,(H,21,22)
InChIKeyZDJGEWMUMXRKTN-UHFFFAOYSA-N
MW323.42 g/mol
LogP5.32
Rot. Bonds3

About 3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid

3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid (PubChem CID 514282) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid
PubChem CID514282
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCC3)c(-c3ccccn3)sc2c1
InChIInChI=1S/C19H17NO2S/c21-19(22)13-8-9-14-16(11-13)23-18(15-7-3-4-10-20-15)17(14)12-5-1-2-6-12/h3-4,7-12H,1-2,5-6H2,(H,21,22)
InChIKeyZDJGEWMUMXRKTN-UHFFFAOYSA-N
XLogP5.32
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.42
LogP ≤ 55.32
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-[5-(4,7-dimethyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 9819666
5-Thiophen-3-ylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252996
3-[2-(4-Methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid
CID 46911331
3-[2-[(4-Methylcyclohexylidene)methyl]-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid
CID 49863000
3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
2-Cyclopentyl-4-(5-phenylthieno[2,3-b]pyridin-3-yl)benzoic acid
CID 164627632
3-Phenyl-6-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid
CID 3751878
5-pyridin-3-ylthiophene-2-carboxylic Acid
CID 4739100
4-Phenylthieno[2,3-c]pyridine-2-carboxylic acid
CID 49830794
4-[(3-Methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
CID 131635698
2-(Thiophen-2-yl)pyridine-4-carboxylic acid
CID 4739102

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid (CID 514282) is 3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCC3)c(-c3ccccn3)sc2c1.
What is the InChIKey of 3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid?
The InChIKey is ZDJGEWMUMXRKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c21-19(22)13-8-9-14-16(11-13)23-18(15-7-3-4-10-20-15)17(14)12-5-1-2-6-12/h3-4,7-12H,1-2,5-6H2,(H,21,22).
What are the key properties of 3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid?
3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid has a molecular weight of 323.42 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 514282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).