(1S,2R)-1-(1-benzothiophen-4-yloxy)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride

C18H20ClNO2S — CID 69274798

IUPAC(1S,2R)-1-(1-benzothiophen-4-yloxy)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@@H](Oc1cccc2sccc12)c1ccccc1.Cl
InChIInChI=1S/C18H19NO2S.ClH/c1-19-12-15(20)18(13-6-3-2-4-7-13)21-16-8-5-9-17-14(16)10-11-22-17;/h2-11,15,18-20H,12H2,1H3;1H/t15-,18+;/m1./s1
InChIKeyKKZVINGYNOYJPU-CFILVAQYSA-N
MW349.88 g/mol
LogP4.02
Rot. Bonds6

About (1S,2R)-1-(1-benzothiophen-4-yloxy)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride

(1S,2R)-1-(1-benzothiophen-4-yloxy)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride (PubChem CID 69274798) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is (1S,2R)-1-(1-benzothiophen-4-yloxy)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-(1-benzothiophen-4-yloxy)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride
PubChem CID69274798
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name(1S,2R)-1-(1-benzothiophen-4-yloxy)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride
SMILESCNC[C@@H](O)[C@@H](Oc1cccc2sccc12)c1ccccc1.Cl
InChIInChI=1S/C18H19NO2S.ClH/c1-19-12-15(20)18(13-6-3-2-4-7-13)21-16-8-5-9-17-14(16)10-11-22-17;/h2-11,15,18-20H,12H2,1H3;1H/t15-,18+;/m1./s1
InChIKeyKKZVINGYNOYJPU-CFILVAQYSA-N
XLogP4.02
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.02
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-4-yloxy)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-(1-benzothiophen-4-yloxy)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride (CID 69274798) is (1S,2R)-1-(1-benzothiophen-4-yloxy)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-(1-benzothiophen-4-yloxy)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-(1-benzothiophen-4-yloxy)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride is CNC[C@@H](O)[C@@H](Oc1cccc2sccc12)c1ccccc1.Cl.
What is the InChIKey of (1S,2R)-1-(1-benzothiophen-4-yloxy)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride?
The InChIKey is KKZVINGYNOYJPU-CFILVAQYSA-N. The full InChI is InChI=1S/C18H19NO2S.ClH/c1-19-12-15(20)18(13-6-3-2-4-7-13)21-16-8-5-9-17-14(16)10-11-22-17;/h2-11,15,18-20H,12H2,1H3;1H/t15-,18+;/m1./s1.
What are the key properties of (1S,2R)-1-(1-benzothiophen-4-yloxy)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride?
(1S,2R)-1-(1-benzothiophen-4-yloxy)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride has a molecular weight of 349.88 g/mol, XLogP of 4.02, 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-4-yloxy)-3-(methylamino)-1-phenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 69274798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).