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

C16H17NO2S2 — CID 166998366

IUPAC1-(1-benzothiophen-5-yloxy)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol
SMILESCNCCC(O)(Oc1ccc2sccc2c1)c1cccs1
InChIInChI=1S/C16H17NO2S2/c1-17-8-7-16(18,15-3-2-9-21-15)19-13-4-5-14-12(11-13)6-10-20-14/h2-6,9-11,17-18H,7-8H2,1H3
InChIKeyFMRJECUIAFHTMD-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.80
Rot. Bonds6

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

1-(1-benzothiophen-5-yloxy)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol (PubChem CID 166998366) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yloxy)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yloxy)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol
PubChem CID166998366
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Name1-(1-benzothiophen-5-yloxy)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol
SMILESCNCCC(O)(Oc1ccc2sccc2c1)c1cccs1
InChIInChI=1S/C16H17NO2S2/c1-17-8-7-16(18,15-3-2-9-21-15)19-13-4-5-14-12(11-13)6-10-20-14/h2-6,9-11,17-18H,7-8H2,1H3
InChIKeyFMRJECUIAFHTMD-UHFFFAOYSA-N
XLogP3.80
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yloxy)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol?
The IUPAC name of 1-(1-benzothiophen-5-yloxy)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol (CID 166998366) is 1-(1-benzothiophen-5-yloxy)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-5-yloxy)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol?
The canonical SMILES for 1-(1-benzothiophen-5-yloxy)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol is CNCCC(O)(Oc1ccc2sccc2c1)c1cccs1.
What is the InChIKey of 1-(1-benzothiophen-5-yloxy)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol?
The InChIKey is FMRJECUIAFHTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-17-8-7-16(18,15-3-2-9-21-15)19-13-4-5-14-12(11-13)6-10-20-14/h2-6,9-11,17-18H,7-8H2,1H3.
What are the key properties of 1-(1-benzothiophen-5-yloxy)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol?
1-(1-benzothiophen-5-yloxy)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol has a molecular weight of 319.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yloxy)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol is sourced from PubChem (CID 166998366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).