2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C18H25NOS — CID 81097432

IUPAC2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CC1CSc3ccccc31)CC2
InChIInChI=1S/C18H25NOS/c20-18-8-4-3-5-15(18)12-19(10-9-18)11-14-13-21-17-7-2-1-6-16(14)17/h1-2,6-7,14-15,20H,3-5,8-13H2
InChIKeyAYVVESQRUNCPQC-UHFFFAOYSA-N
MW303.47 g/mol
LogP3.50
Rot. Bonds2

About 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81097432) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81097432
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CC1CSc3ccccc31)CC2
InChIInChI=1S/C18H25NOS/c20-18-8-4-3-5-15(18)12-19(10-9-18)11-14-13-21-17-7-2-1-6-16(14)17/h1-2,6-7,14-15,20H,3-5,8-13H2
InChIKeyAYVVESQRUNCPQC-UHFFFAOYSA-N
XLogP3.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81097432) is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(CC1CSc3ccccc31)CC2.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is AYVVESQRUNCPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS/c20-18-8-4-3-5-15(18)12-19(10-9-18)11-14-13-21-17-7-2-1-6-16(14)17/h1-2,6-7,14-15,20H,3-5,8-13H2.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 303.47 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81097432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).