isoquinolin-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol

C18H17NOS — CID 115794934

IUPACisoquinolin-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
SMILESOC(c1cc2c(s1)CCCC2)c1cccc2cnccc12
InChIInChI=1S/C18H17NOS/c20-18(17-10-12-4-1-2-7-16(12)21-17)15-6-3-5-13-11-19-9-8-14(13)15/h3,5-6,8-11,18,20H,1-2,4,7H2
InChIKeyWNAMGZJXBRRUDJ-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.26
Rot. Bonds2

About isoquinolin-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol

isoquinolin-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol (PubChem CID 115794934) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is isoquinolin-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol.

Molecular Properties

Compound Nameisoquinolin-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
PubChem CID115794934
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Nameisoquinolin-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
SMILESOC(c1cc2c(s1)CCCC2)c1cccc2cnccc12
InChIInChI=1S/C18H17NOS/c20-18(17-10-12-4-1-2-7-16(12)21-17)15-6-3-5-13-11-19-9-8-14(13)15/h3,5-6,8-11,18,20H,1-2,4,7H2
InChIKeyWNAMGZJXBRRUDJ-UHFFFAOYSA-N
XLogP4.26
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(3-fluoro-4-pyridinyl)methanol
CID 115833942
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyridin-3-yl)methanol
CID 114980045
(3-bromo-2-fluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 106648361
(3,5-dimethylphenyl)-isoquinolin-5-ylmethanol
CID 63894563
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-pyridin-3-ylethanol
CID 115832035
(2-chlorophenyl)-isoquinolin-5-ylmethanol
CID 62813520
(2-iodophenyl)-isoquinolin-5-ylmethanol
CID 115794969
(2-aminophenyl)-isoquinolin-5-ylmethanol
CID 64832372
(1S)-1-isoquinolin-5-ylethanol
CID 94831084
isoquinolin-5-yl-(3-methylphenyl)methanol
CID 62813349
(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 114978572
(2,3-dimethylphenyl)-isoquinolin-5-ylmethanol
CID 63894530

Frequently Asked Questions

What is the IUPAC name of isoquinolin-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol?
The IUPAC name of isoquinolin-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol (CID 115794934) is isoquinolin-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol.
What is the SMILES notation for isoquinolin-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol?
The canonical SMILES for isoquinolin-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol is OC(c1cc2c(s1)CCCC2)c1cccc2cnccc12.
What is the InChIKey of isoquinolin-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol?
The InChIKey is WNAMGZJXBRRUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NOS/c20-18(17-10-12-4-1-2-7-16(12)21-17)15-6-3-5-13-11-19-9-8-14(13)15/h3,5-6,8-11,18,20H,1-2,4,7H2.
What are the key properties of isoquinolin-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol?
isoquinolin-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol has a molecular weight of 295.41 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol is sourced from PubChem (CID 115794934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).