1-isoquinolin-5-yloxy-3-(methylamino)-1-thiophen-2-ylpropan-1-ol

C17H18N2O2S — CID 166998235

IUPAC1-isoquinolin-5-yloxy-3-(methylamino)-1-thiophen-2-ylpropan-1-ol
SMILESCNCCC(O)(Oc1cccc2cnccc12)c1cccs1
InChIInChI=1S/C17H18N2O2S/c1-18-10-8-17(20,16-6-3-11-22-16)21-15-5-2-4-13-12-19-9-7-14(13)15/h2-7,9,11-12,18,20H,8,10H2,1H3
InChIKeyHMCGGXUOKHOMAT-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.13
Rot. Bonds6

About 1-isoquinolin-5-yloxy-3-(methylamino)-1-thiophen-2-ylpropan-1-ol

1-isoquinolin-5-yloxy-3-(methylamino)-1-thiophen-2-ylpropan-1-ol (PubChem CID 166998235) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-isoquinolin-5-yloxy-3-(methylamino)-1-thiophen-2-ylpropan-1-ol.

Molecular Properties

Compound Name1-isoquinolin-5-yloxy-3-(methylamino)-1-thiophen-2-ylpropan-1-ol
PubChem CID166998235
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name1-isoquinolin-5-yloxy-3-(methylamino)-1-thiophen-2-ylpropan-1-ol
SMILESCNCCC(O)(Oc1cccc2cnccc12)c1cccs1
InChIInChI=1S/C17H18N2O2S/c1-18-10-8-17(20,16-6-3-11-22-16)21-15-5-2-4-13-12-19-9-7-14(13)15/h2-7,9,11-12,18,20H,8,10H2,1H3
InChIKeyHMCGGXUOKHOMAT-UHFFFAOYSA-N
XLogP3.13
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 135145347
4-isoquinolin-4-yloxy-N,3-dimethyl-3-thiophen-2-ylbutan-1-amine
CID 146397597
1-(1-benzothiophen-5-yloxy)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol
CID 166998366
3-amino-1-(1-benzofuran-7-yloxy)-1-thiophen-2-ylpropan-1-ol
CID 166998345
4-[[2-fluoro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one
CID 138633214
3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine
CID 56717167
1-(1-benzofuran-7-yloxy)-3-(methylamino)-1-(5-methylthiophen-2-yl)propan-1-ol
CID 166998249
3-isoquinolin-5-yloxy-N-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-amine
CID 135145309
(2S)-1-isoquinolin-5-yloxypropan-2-amine
CID 69075857
(1R)-1-(1-benzofuran-7-yloxy)-3-(methylamino)-1-thiophen-3-ylpropan-1-ol
CID 166998253
isoquinolin-5-yl trifluoromethanesulfonate
CID 15171927
isoquinolin-5-ylboronic acid
CID 599474

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yloxy-3-(methylamino)-1-thiophen-2-ylpropan-1-ol?
The IUPAC name of 1-isoquinolin-5-yloxy-3-(methylamino)-1-thiophen-2-ylpropan-1-ol (CID 166998235) is 1-isoquinolin-5-yloxy-3-(methylamino)-1-thiophen-2-ylpropan-1-ol.
What is the SMILES notation for 1-isoquinolin-5-yloxy-3-(methylamino)-1-thiophen-2-ylpropan-1-ol?
The canonical SMILES for 1-isoquinolin-5-yloxy-3-(methylamino)-1-thiophen-2-ylpropan-1-ol is CNCCC(O)(Oc1cccc2cnccc12)c1cccs1.
What is the InChIKey of 1-isoquinolin-5-yloxy-3-(methylamino)-1-thiophen-2-ylpropan-1-ol?
The InChIKey is HMCGGXUOKHOMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-18-10-8-17(20,16-6-3-11-22-16)21-15-5-2-4-13-12-19-9-7-14(13)15/h2-7,9,11-12,18,20H,8,10H2,1H3.
What are the key properties of 1-isoquinolin-5-yloxy-3-(methylamino)-1-thiophen-2-ylpropan-1-ol?
1-isoquinolin-5-yloxy-3-(methylamino)-1-thiophen-2-ylpropan-1-ol has a molecular weight of 314.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yloxy-3-(methylamino)-1-thiophen-2-ylpropan-1-ol is sourced from PubChem (CID 166998235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).