(1S,2R)-1-(1-benzothiophen-7-yloxy)-3-(methylamino)-1-phenylpropan-2-ol

C18H19NO2S — CID 58685501

IUPAC(1S,2R)-1-(1-benzothiophen-7-yloxy)-3-(methylamino)-1-phenylpropan-2-ol
SMILESCNC[C@@H](O)[C@@H](Oc1cccc2ccsc12)c1ccccc1
InChIInChI=1S/C18H19NO2S/c1-19-12-15(20)17(13-6-3-2-4-7-13)21-16-9-5-8-14-10-11-22-18(14)16/h2-11,15,17,19-20H,12H2,1H3/t15-,17+/m1/s1
InChIKeyFKTBGDXEYOLGGS-WBVHZDCISA-N
MW313.42 g/mol
LogP3.60
Rot. Bonds6

About (1S,2R)-1-(1-benzothiophen-7-yloxy)-3-(methylamino)-1-phenylpropan-2-ol

(1S,2R)-1-(1-benzothiophen-7-yloxy)-3-(methylamino)-1-phenylpropan-2-ol (PubChem CID 58685501) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is (1S,2R)-1-(1-benzothiophen-7-yloxy)-3-(methylamino)-1-phenylpropan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-(1-benzothiophen-7-yloxy)-3-(methylamino)-1-phenylpropan-2-ol
PubChem CID58685501
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name(1S,2R)-1-(1-benzothiophen-7-yloxy)-3-(methylamino)-1-phenylpropan-2-ol
SMILESCNC[C@@H](O)[C@@H](Oc1cccc2ccsc12)c1ccccc1
InChIInChI=1S/C18H19NO2S/c1-19-12-15(20)17(13-6-3-2-4-7-13)21-16-9-5-8-14-10-11-22-18(14)16/h2-11,15,17,19-20H,12H2,1H3/t15-,17+/m1/s1
InChIKeyFKTBGDXEYOLGGS-WBVHZDCISA-N
XLogP3.60
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(1-benzothiophen-7-yloxy)-3-(methylamino)-1-phenylpropan-2-ol?
The IUPAC name of (1S,2R)-1-(1-benzothiophen-7-yloxy)-3-(methylamino)-1-phenylpropan-2-ol (CID 58685501) is (1S,2R)-1-(1-benzothiophen-7-yloxy)-3-(methylamino)-1-phenylpropan-2-ol.
What is the SMILES notation for (1S,2R)-1-(1-benzothiophen-7-yloxy)-3-(methylamino)-1-phenylpropan-2-ol?
The canonical SMILES for (1S,2R)-1-(1-benzothiophen-7-yloxy)-3-(methylamino)-1-phenylpropan-2-ol is CNC[C@@H](O)[C@@H](Oc1cccc2ccsc12)c1ccccc1.
What is the InChIKey of (1S,2R)-1-(1-benzothiophen-7-yloxy)-3-(methylamino)-1-phenylpropan-2-ol?
The InChIKey is FKTBGDXEYOLGGS-WBVHZDCISA-N. The full InChI is InChI=1S/C18H19NO2S/c1-19-12-15(20)17(13-6-3-2-4-7-13)21-16-9-5-8-14-10-11-22-18(14)16/h2-11,15,17,19-20H,12H2,1H3/t15-,17+/m1/s1.
What are the key properties of (1S,2R)-1-(1-benzothiophen-7-yloxy)-3-(methylamino)-1-phenylpropan-2-ol?
(1S,2R)-1-(1-benzothiophen-7-yloxy)-3-(methylamino)-1-phenylpropan-2-ol has a molecular weight of 313.42 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(1-benzothiophen-7-yloxy)-3-(methylamino)-1-phenylpropan-2-ol is sourced from PubChem (CID 58685501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).