2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol

C18H19NO2S — CID 71748970

IUPAC2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol
SMILES[2H]c1c([2H])c([2H])c2c(O[C@@H](CCNC)c3cccs3)c([2H])c([2H])c(O)c2c1[2H]
InChIInChI=1S/C18H19NO2S/c1-19-11-10-17(18-7-4-12-22-18)21-16-9-8-15(20)13-5-2-3-6-14(13)16/h2-9,12,17,19-20H,10-11H2,1H3/t17-/m0/s1/i2D,3D,5D,6D,8D,9D
InChIKeyDRRXQCXSBONKPD-DFLASTFQSA-N
MW319.46 g/mol
LogP4.34
Rot. Bonds6

About 2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol

2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol (PubChem CID 71748970) has the molecular formula C18H19NO2S and a molecular weight of 319.46 g/mol. Its IUPAC name is 2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol.

Molecular Properties

Compound Name2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol
PubChem CID71748970
Molecular FormulaC18H19NO2S
Molecular Weight319.46 g/mol
Exact Mass319.15
IUPAC Name2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol
SMILES[2H]c1c([2H])c([2H])c2c(O[C@@H](CCNC)c3cccs3)c([2H])c([2H])c(O)c2c1[2H]
InChIInChI=1S/C18H19NO2S/c1-19-11-10-17(18-7-4-12-22-18)21-16-9-8-15(20)13-5-2-3-6-14(13)16/h2-9,12,17,19-20H,10-11H2,1H3/t17-/m0/s1/i2D,3D,5D,6D,8D,9D
InChIKeyDRRXQCXSBONKPD-DFLASTFQSA-N
XLogP4.34
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol with MolForge

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Related Compounds

3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 46781438
N-methyl-3-[2-[2-(methylamino)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 138738146
3-(4-chloronaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 15015312
acetic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 67283492
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid
CID 11639633
(3R)-3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 135145347
3-(2,3,4,5,6,7,8-heptamethylnaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 58879412
(Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 23649462
2-[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethanol
CID 90229934
(3S)-3-naphthalen-1-yloxy-3-thiophen-2-yl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 57383548
N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 159846692
(3R)-N-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-3-thiophen-2-ylpropan-1-amine
CID 146387264

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol?
The IUPAC name of 2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol (CID 71748970) is 2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol.
What is the SMILES notation for 2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol?
The canonical SMILES for 2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol is [2H]c1c([2H])c([2H])c2c(O[C@@H](CCNC)c3cccs3)c([2H])c([2H])c(O)c2c1[2H].
What is the InChIKey of 2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol?
The InChIKey is DRRXQCXSBONKPD-DFLASTFQSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-19-11-10-17(18-7-4-12-22-18)21-16-9-8-15(20)13-5-2-3-6-14(13)16/h2-9,12,17,19-20H,10-11H2,1H3/t17-/m0/s1/i2D,3D,5D,6D,8D,9D.
What are the key properties of 2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol?
2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol has a molecular weight of 319.46 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6,7,8-hexadeuterio-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol is sourced from PubChem (CID 71748970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).