(3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine

C16H17NOS2 — CID 23568927

IUPAC(3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCNCC[C@H](Oc1cccc2ccsc12)c1cccs1
InChIInChI=1S/C16H17NOS2/c1-17-9-7-13(15-6-3-10-19-15)18-14-5-2-4-12-8-11-20-16(12)14/h2-6,8,10-11,13,17H,7,9H2,1H3/t13-/m0/s1
InChIKeyZPXUSHQKEKPOFJ-ZDUSSCGKSA-N
MW303.45 g/mol
LogP4.69
Rot. Bonds6

About (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine

(3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine (PubChem CID 23568927) has the molecular formula C16H17NOS2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name(3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine
PubChem CID23568927
Molecular FormulaC16H17NOS2
Molecular Weight303.45 g/mol
Exact Mass303.08
IUPAC Name(3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCNCC[C@H](Oc1cccc2ccsc12)c1cccs1
InChIInChI=1S/C16H17NOS2/c1-17-9-7-13(15-6-3-10-19-15)18-14-5-2-4-12-8-11-20-16(12)14/h2-6,8,10-11,13,17H,7,9H2,1H3/t13-/m0/s1
InChIKeyZPXUSHQKEKPOFJ-ZDUSSCGKSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Duloxetine
CID 60835
Duloxetine Hydrochloride
CID 60834
(+-)-Duloxetine
CID 122252
(R)-Duloxetine
CID 10334821
(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
(3R)-3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 44395207
(3R)-3-[(5-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 44395245
3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 22171122
3-(1-benzothiophen-7-yloxy)-3-(3-methoxyphenyl)-N-methylpropan-1-amine
CID 22171146

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine (CID 23568927) is (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine is CNCC[C@H](Oc1cccc2ccsc12)c1cccs1.
What is the InChIKey of (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine?
The InChIKey is ZPXUSHQKEKPOFJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17NOS2/c1-17-9-7-13(15-6-3-10-19-15)18-14-5-2-4-12-8-11-20-16(12)14/h2-6,8,10-11,13,17H,7,9H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine?
(3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine has a molecular weight of 303.45 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-benzothiophen-7-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 23568927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).