(3S)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine;(3R)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine

C34H34Cl2N4O2S2 — CID 159013527

IUPAC(3S)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine;(3R)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine
SMILESCNCC[C@@H](Oc1cccc2ncccc12)c1ccc(Cl)s1.CNCC[C@H](Oc1cccc2ncccc12)c1ccc(Cl)s1
InChIInChI=1S/2C17H17ClN2OS/c2*1-19-11-9-15(16-7-8-17(18)22-16)21-14-6-2-5-13-12(14)4-3-10-20-13/h2*2-8,10,15,19H,9,11H2,1H3/t2*15-/m10/s1
InChIKeyJSUISHBYXAOOQM-ZWZQDMJTSA-N
MW665.71 g/mol
LogP9.36
Rot. Bonds12

About (3S)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine;(3R)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine

(3S)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine;(3R)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine (PubChem CID 159013527) has the molecular formula C34H34Cl2N4O2S2 and a molecular weight of 665.71 g/mol. Its IUPAC name is (3S)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine;(3R)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine.

Molecular Properties

Compound Name(3S)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine;(3R)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine
PubChem CID159013527
Molecular FormulaC34H34Cl2N4O2S2
Molecular Weight665.71 g/mol
Exact Mass664.15
IUPAC Name(3S)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine;(3R)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine
SMILESCNCC[C@@H](Oc1cccc2ncccc12)c1ccc(Cl)s1.CNCC[C@H](Oc1cccc2ncccc12)c1ccc(Cl)s1
InChIInChI=1S/2C17H17ClN2OS/c2*1-19-11-9-15(16-7-8-17(18)22-16)21-14-6-2-5-13-12(14)4-3-10-20-13/h2*2-8,10,15,19H,9,11H2,1H3/t2*15-/m10/s1
InChIKeyJSUISHBYXAOOQM-ZWZQDMJTSA-N
XLogP9.36
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.71
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine;(3R)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine?
The IUPAC name of (3S)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine;(3R)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine (CID 159013527) is (3S)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine;(3R)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine.
What is the SMILES notation for (3S)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine;(3R)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine?
The canonical SMILES for (3S)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine;(3R)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine is CNCC[C@@H](Oc1cccc2ncccc12)c1ccc(Cl)s1.CNCC[C@H](Oc1cccc2ncccc12)c1ccc(Cl)s1.
What is the InChIKey of (3S)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine;(3R)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine?
The InChIKey is JSUISHBYXAOOQM-ZWZQDMJTSA-N. The full InChI is InChI=1S/2C17H17ClN2OS/c2*1-19-11-9-15(16-7-8-17(18)22-16)21-14-6-2-5-13-12(14)4-3-10-20-13/h2*2-8,10,15,19H,9,11H2,1H3/t2*15-/m10/s1.
What are the key properties of (3S)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine;(3R)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine?
(3S)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine;(3R)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine has a molecular weight of 665.71 g/mol, XLogP of 9.36, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine;(3R)-3-(5-chlorothiophen-2-yl)-N-methyl-3-quinolin-5-yloxypropan-1-amine is sourced from PubChem (CID 159013527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).