2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid

C15H15NO2S — CID 14071623

IUPAC2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)C1CCc2cc(Cc3cccnc3)sc2C1
InChIInChI=1S/C15H15NO2S/c17-15(18)12-4-3-11-7-13(19-14(11)8-12)6-10-2-1-5-16-9-10/h1-2,5,7,9,12H,3-4,6,8H2,(H,17,18)
InChIKeyKKYUPRUPCZTFEY-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.92
Rot. Bonds3

About 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid

2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid (PubChem CID 14071623) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid
PubChem CID14071623
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)C1CCc2cc(Cc3cccnc3)sc2C1
InChIInChI=1S/C15H15NO2S/c17-15(18)12-4-3-11-7-13(19-14(11)8-12)6-10-2-1-5-16-9-10/h1-2,5,7,9,12H,3-4,6,8H2,(H,17,18)
InChIKeyKKYUPRUPCZTFEY-UHFFFAOYSA-N
XLogP2.92
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-Pyridin-3-yl-7-thiophen-2-yl-hept-6-enoic acid
CID 13285833
(Z)-7-(3-pyridyl)-7-(2-thienyl)-6-heptenoic acid
CID 13285834
(Z)-7-Pyridin-3-yl-7-thiophen-3-yl-hept-6-enoic acid
CID 13417286
2,2-Dimethyl-7-pyridin-3-yl-7-thiophen-2-yl-hept-6-enoic acid
CID 13417295
(Z)-2,2-dimethyl-7-(3-pyridyl)-7-(2-thienyl)-6-heptenoic acid
CID 13417296
2,2-Dimethyl-8-pyridin-3-yl-8-thiophen-2-yl-oct-7-enoic acid
CID 13417297
2-Phenyl-7-pyridin-3-yl-7-thiophen-2-yl-hept-6-enoic acid
CID 13417299
(Z)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid
CID 13417300
7-Phenyl-2-phenylsulfanyl-7-pyridin-3-yl-hept-6-enoic acid
CID 13417306
7-Pyridin-3-yl-7-thiophen-3-yl-hept-6-enoic acid
CID 13417285
(Z)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid
CID 13417298
2-Isobutylsulfanyl-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid
CID 13417310

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid (CID 14071623) is 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid is O=C(O)C1CCc2cc(Cc3cccnc3)sc2C1.
What is the InChIKey of 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid?
The InChIKey is KKYUPRUPCZTFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c17-15(18)12-4-3-11-7-13(19-14(11)8-12)6-10-2-1-5-16-9-10/h1-2,5,7,9,12H,3-4,6,8H2,(H,17,18).
What are the key properties of 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid?
2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid has a molecular weight of 273.36 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 14071623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).