phenyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate

C25H23NO3S — CID 25067956

IUPACphenyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate
SMILESCN(CC[C@H](Oc1cccc2ccccc12)c1cccs1)C(=O)Oc1ccccc1
InChIInChI=1S/C25H23NO3S/c1-26(25(27)28-20-11-3-2-4-12-20)17-16-23(24-15-8-18-30-24)29-22-14-7-10-19-9-5-6-13-21(19)22/h2-15,18,23H,16-17H2,1H3/t23-/m0/s1
InChIKeyOSNZKJGSXFMSCS-QHCPKHFHSA-N
MW417.53 g/mol
LogP6.54
Rot. Bonds7

About phenyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate

phenyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate (PubChem CID 25067956) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is phenyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate.

Molecular Properties

Compound Namephenyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate
PubChem CID25067956
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Namephenyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate
SMILESCN(CC[C@H](Oc1cccc2ccccc12)c1cccs1)C(=O)Oc1ccccc1
InChIInChI=1S/C25H23NO3S/c1-26(25(27)28-20-11-3-2-4-12-20)17-16-23(24-15-8-18-30-24)29-22-14-7-10-19-9-5-6-13-21(19)22/h2-15,18,23H,16-17H2,1H3/t23-/m0/s1
InChIKeyOSNZKJGSXFMSCS-QHCPKHFHSA-N
XLogP6.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Duloxetine
CID 60835
Duloxetine Hydrochloride
CID 60834
4-((1S)-3-(Methylamino)-1-(2-thienyl)propoxy)-1-naphthalenol
CID 29981497
(+-)-Duloxetine
CID 122252
5-Hydroxyduloxetine
CID 44344235
(S)-Norduloxetine
CID 10107888
(R)-Duloxetine
CID 10334821
R-Norduloxetine
CID 46227262
(S)-(+)-N,N-Dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine
CID 9818212
1-(3-Thienyl)-3-(methylamino)propyl 1-naphthyl ether
CID 11855337
Duloxetine hydrochloride, (R)-
CID 23656722
N,N-Dimethyl-3-((naphthalen-1-yl)oxy)-3-(thiophen-2-yl)propan-1-amine
CID 11573192

Frequently Asked Questions

What is the IUPAC name of phenyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate?
The IUPAC name of phenyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate (CID 25067956) is phenyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate.
What is the SMILES notation for phenyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate?
The canonical SMILES for phenyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate is CN(CC[C@H](Oc1cccc2ccccc12)c1cccs1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate?
The InChIKey is OSNZKJGSXFMSCS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-26(25(27)28-20-11-3-2-4-12-20)17-16-23(24-15-8-18-30-24)29-22-14-7-10-19-9-5-6-13-21(19)22/h2-15,18,23H,16-17H2,1H3/t23-/m0/s1.
What are the key properties of phenyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate?
phenyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate has a molecular weight of 417.53 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate is sourced from PubChem (CID 25067956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).