(3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine

C18H19NOS — CID 10157035

IUPAC(3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine
SMILESCNCC[C@H](Oc1cccc2ccsc12)c1ccccc1
InChIInChI=1S/C18H19NOS/c1-19-12-10-16(14-6-3-2-4-7-14)20-17-9-5-8-15-11-13-21-18(15)17/h2-9,11,13,16,19H,10,12H2,1H3/t16-/m0/s1
InChIKeyJWJDALIQAMTJHU-INIZCTEOSA-N
MW297.42 g/mol
LogP4.63
Rot. Bonds6

About (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine

(3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine (PubChem CID 10157035) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name(3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine
PubChem CID10157035
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name(3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine
SMILESCNCC[C@H](Oc1cccc2ccsc12)c1ccccc1
InChIInChI=1S/C18H19NOS/c1-19-12-10-16(14-6-3-2-4-7-14)20-17-9-5-8-15-11-13-21-18(15)17/h2-9,11,13,16,19H,10,12H2,1H3/t16-/m0/s1
InChIKeyJWJDALIQAMTJHU-INIZCTEOSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(+-)-Duloxetine
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(R)-Duloxetine
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R-Norduloxetine
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(3S)-3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 9903115
(3S)-3-[(5-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 9968369
(3S)-3-(1-benzothiophen-4-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 9994801
(3S)-3-(1-benzothiophen-6-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 10268559

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine (CID 10157035) is (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine is CNCC[C@H](Oc1cccc2ccsc12)c1ccccc1.
What is the InChIKey of (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine?
The InChIKey is JWJDALIQAMTJHU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NOS/c1-19-12-10-16(14-6-3-2-4-7-14)20-17-9-5-8-15-11-13-21-18(15)17/h2-9,11,13,16,19H,10,12H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine?
(3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine has a molecular weight of 297.42 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 10157035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).