[2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate

C19H20NO6S2- — CID 91932980

IUPAC[2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate
SMILESCNCC[C@H](Oc1cccc2c(OS(=O)(=O)[O-])c(OC)ccc12)c1cccs1
InChIInChI=1S/C19H21NO6S2/c1-20-11-10-16(18-7-4-12-27-18)25-15-6-3-5-14-13(15)8-9-17(24-2)19(14)26-28(21,22)23/h3-9,12,16,20H,10-11H2,1-2H3,(H,21,22,23)/p-1/t16-/m0/s1
InChIKeyXYZBSFYKOKLCKI-INIZCTEOSA-M
MW422.50 g/mol
LogP3.48
Rot. Bonds9

About [2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate

[2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate (PubChem CID 91932980) has the molecular formula C19H20NO6S2- and a molecular weight of 422.50 g/mol. Its IUPAC name is [2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate.

Molecular Properties

Compound Name[2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate
PubChem CID91932980
Molecular FormulaC19H20NO6S2-
Molecular Weight422.50 g/mol
Exact Mass422.07
IUPAC Name[2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate
SMILESCNCC[C@H](Oc1cccc2c(OS(=O)(=O)[O-])c(OC)ccc12)c1cccs1
InChIInChI=1S/C19H21NO6S2/c1-20-11-10-16(18-7-4-12-27-18)25-15-6-3-5-14-13(15)8-9-17(24-2)19(14)26-28(21,22)23/h3-9,12,16,20H,10-11H2,1-2H3,(H,21,22,23)/p-1/t16-/m0/s1
InChIKeyXYZBSFYKOKLCKI-INIZCTEOSA-M
XLogP3.48
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chloronaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 15015312
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid
CID 11639633
acetic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 67283492
(Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 23649462
N-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine
CID 135145361
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
2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 24816199
(3S)-3-naphthalen-1-yloxy-3-thiophen-2-yl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 57383548
(3R)-3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 135145347
N-methyl-3-[2-[2-(methylamino)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 138738146
(3R)-N-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-3-thiophen-2-ylpropan-1-amine
CID 146387264
3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 46781438

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate?
The IUPAC name of [2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate (CID 91932980) is [2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate.
What is the SMILES notation for [2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate?
The canonical SMILES for [2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate is CNCC[C@H](Oc1cccc2c(OS(=O)(=O)[O-])c(OC)ccc12)c1cccs1.
What is the InChIKey of [2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate?
The InChIKey is XYZBSFYKOKLCKI-INIZCTEOSA-M. The full InChI is InChI=1S/C19H21NO6S2/c1-20-11-10-16(18-7-4-12-27-18)25-15-6-3-5-14-13(15)8-9-17(24-2)19(14)26-28(21,22)23/h3-9,12,16,20H,10-11H2,1-2H3,(H,21,22,23)/p-1/t16-/m0/s1.
What are the key properties of [2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate?
[2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate has a molecular weight of 422.50 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl] sulfate is sourced from PubChem (CID 91932980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).