(3S)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine

C18H20N2OS — CID 135178792

IUPAC(3S)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine
SMILESCCNCC[C@H](Oc1cccc2cnccc12)c1cccs1
InChIInChI=1S/C18H20N2OS/c1-2-19-11-9-17(18-7-4-12-22-18)21-16-6-3-5-14-13-20-10-8-15(14)16/h3-8,10,12-13,17,19H,2,9,11H2,1H3/t17-/m0/s1
InChIKeyAJMKPXNBSXISRO-KRWDZBQOSA-N
MW312.44 g/mol
LogP4.42
Rot. Bonds7

About (3S)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine

(3S)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine (PubChem CID 135178792) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is (3S)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name(3S)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine
PubChem CID135178792
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name(3S)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine
SMILESCCNCC[C@H](Oc1cccc2cnccc12)c1cccs1
InChIInChI=1S/C18H20N2OS/c1-2-19-11-9-17(18-7-4-12-22-18)21-16-6-3-5-14-13-20-10-8-15(14)16/h3-8,10,12-13,17,19H,2,9,11H2,1H3/t17-/m0/s1
InChIKeyAJMKPXNBSXISRO-KRWDZBQOSA-N
XLogP4.42
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of (3S)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine (CID 135178792) is (3S)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for (3S)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for (3S)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine is CCNCC[C@H](Oc1cccc2cnccc12)c1cccs1.
What is the InChIKey of (3S)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine?
The InChIKey is AJMKPXNBSXISRO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-2-19-11-9-17(18-7-4-12-22-18)21-16-6-3-5-14-13-20-10-8-15(14)16/h3-8,10,12-13,17,19H,2,9,11H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine?
(3S)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine has a molecular weight of 312.44 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 135178792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).