2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thieno[3,2-b]pyridin-6-ylethanol

C17H15NOS — CID 81154212

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thieno[3,2-b]pyridin-6-ylethanol
SMILESOC(CC1Cc2ccccc21)c1cnc2ccsc2c1
InChIInChI=1S/C17H15NOS/c19-16(8-12-7-11-3-1-2-4-14(11)12)13-9-17-15(18-10-13)5-6-20-17/h1-6,9-10,12,16,19H,7-8H2
InChIKeyNLFUKNRBPDAGNM-UHFFFAOYSA-N
MW281.38 g/mol
LogP4.06
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thieno[3,2-b]pyridin-6-ylethanol

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thieno[3,2-b]pyridin-6-ylethanol (PubChem CID 81154212) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thieno[3,2-b]pyridin-6-ylethanol.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thieno[3,2-b]pyridin-6-ylethanol
PubChem CID81154212
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thieno[3,2-b]pyridin-6-ylethanol
SMILESOC(CC1Cc2ccccc21)c1cnc2ccsc2c1
InChIInChI=1S/C17H15NOS/c19-16(8-12-7-11-3-1-2-4-14(11)12)13-9-17-15(18-10-13)5-6-20-17/h1-6,9-10,12,16,19H,7-8H2
InChIKeyNLFUKNRBPDAGNM-UHFFFAOYSA-N
XLogP4.06
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thieno[3,2-b]pyridin-6-ylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thieno[3,2-b]pyridin-6-ylethanol?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thieno[3,2-b]pyridin-6-ylethanol (CID 81154212) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thieno[3,2-b]pyridin-6-ylethanol.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thieno[3,2-b]pyridin-6-ylethanol?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thieno[3,2-b]pyridin-6-ylethanol is OC(CC1Cc2ccccc21)c1cnc2ccsc2c1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thieno[3,2-b]pyridin-6-ylethanol?
The InChIKey is NLFUKNRBPDAGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NOS/c19-16(8-12-7-11-3-1-2-4-14(11)12)13-9-17-15(18-10-13)5-6-20-17/h1-6,9-10,12,16,19H,7-8H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thieno[3,2-b]pyridin-6-ylethanol?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thieno[3,2-b]pyridin-6-ylethanol has a molecular weight of 281.38 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thieno[3,2-b]pyridin-6-ylethanol is sourced from PubChem (CID 81154212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).