(3S)-3-isoquinolin-8-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine

C17H18N2OS — CID 135145264

IUPAC(3S)-3-isoquinolin-8-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCNCC[C@H](Oc1cccc2ccncc12)c1cccs1
InChIInChI=1S/C17H18N2OS/c1-18-9-8-16(17-6-3-11-21-17)20-15-5-2-4-13-7-10-19-12-14(13)15/h2-7,10-12,16,18H,8-9H2,1H3/t16-/m0/s1
InChIKeyAMKWNLRAFBRBBP-INIZCTEOSA-N
MW298.41 g/mol
LogP4.03
Rot. Bonds6

About (3S)-3-isoquinolin-8-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine

(3S)-3-isoquinolin-8-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine (PubChem CID 135145264) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is (3S)-3-isoquinolin-8-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name(3S)-3-isoquinolin-8-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine
PubChem CID135145264
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name(3S)-3-isoquinolin-8-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCNCC[C@H](Oc1cccc2ccncc12)c1cccs1
InChIInChI=1S/C17H18N2OS/c1-18-9-8-16(17-6-3-11-21-17)20-15-5-2-4-13-7-10-19-12-14(13)15/h2-7,10-12,16,18H,8-9H2,1H3/t16-/m0/s1
InChIKeyAMKWNLRAFBRBBP-INIZCTEOSA-N
XLogP4.03
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-isoquinolin-8-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of (3S)-3-isoquinolin-8-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine (CID 135145264) is (3S)-3-isoquinolin-8-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for (3S)-3-isoquinolin-8-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for (3S)-3-isoquinolin-8-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine is CNCC[C@H](Oc1cccc2ccncc12)c1cccs1.
What is the InChIKey of (3S)-3-isoquinolin-8-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine?
The InChIKey is AMKWNLRAFBRBBP-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-18-9-8-16(17-6-3-11-21-17)20-15-5-2-4-13-7-10-19-12-14(13)15/h2-7,10-12,16,18H,8-9H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-isoquinolin-8-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine?
(3S)-3-isoquinolin-8-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine has a molecular weight of 298.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-isoquinolin-8-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 135145264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).