2-[4-[[3-(1-benzothiophen-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine;hydrochloride

C23H26ClN3OS2 — CID 71504785

IUPAC2-[4-[[3-(1-benzothiophen-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine;hydrochloride
SMILESCCN(C)CCc1cc(C)c(Oc2nc(-c3ccc4sccc4c3)ns2)cc1C.Cl
InChIInChI=1S/C23H25N3OS2.ClH/c1-5-26(4)10-8-17-12-16(3)20(13-15(17)2)27-23-24-22(25-29-23)19-6-7-21-18(14-19)9-11-28-21;/h6-7,9,11-14H,5,8,10H2,1-4H3;1H
InChIKeySSAAELLSHHQVCO-UHFFFAOYSA-N
MW460.07 g/mol
LogP6.74
Rot. Bonds7

About 2-[4-[[3-(1-benzothiophen-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine;hydrochloride

2-[4-[[3-(1-benzothiophen-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine;hydrochloride (PubChem CID 71504785) has the molecular formula C23H26ClN3OS2 and a molecular weight of 460.07 g/mol. Its IUPAC name is 2-[4-[[3-(1-benzothiophen-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[4-[[3-(1-benzothiophen-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine;hydrochloride
PubChem CID71504785
Molecular FormulaC23H26ClN3OS2
Molecular Weight460.07 g/mol
Exact Mass459.12
IUPAC Name2-[4-[[3-(1-benzothiophen-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine;hydrochloride
SMILESCCN(C)CCc1cc(C)c(Oc2nc(-c3ccc4sccc4c3)ns2)cc1C.Cl
InChIInChI=1S/C23H25N3OS2.ClH/c1-5-26(4)10-8-17-12-16(3)20(13-15(17)2)27-23-24-22(25-29-23)19-6-7-21-18(14-19)9-11-28-21;/h6-7,9,11-14H,5,8,10H2,1-4H3;1H
InChIKeySSAAELLSHHQVCO-UHFFFAOYSA-N
XLogP6.74
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.07
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(1-benzothiophen-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine;hydrochloride?
The IUPAC name of 2-[4-[[3-(1-benzothiophen-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine;hydrochloride (CID 71504785) is 2-[4-[[3-(1-benzothiophen-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine;hydrochloride.
What is the SMILES notation for 2-[4-[[3-(1-benzothiophen-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine;hydrochloride?
The canonical SMILES for 2-[4-[[3-(1-benzothiophen-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine;hydrochloride is CCN(C)CCc1cc(C)c(Oc2nc(-c3ccc4sccc4c3)ns2)cc1C.Cl.
What is the InChIKey of 2-[4-[[3-(1-benzothiophen-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine;hydrochloride?
The InChIKey is SSAAELLSHHQVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS2.ClH/c1-5-26(4)10-8-17-12-16(3)20(13-15(17)2)27-23-24-22(25-29-23)19-6-7-21-18(14-19)9-11-28-21;/h6-7,9,11-14H,5,8,10H2,1-4H3;1H.
What are the key properties of 2-[4-[[3-(1-benzothiophen-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine;hydrochloride?
2-[4-[[3-(1-benzothiophen-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine;hydrochloride has a molecular weight of 460.07 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(1-benzothiophen-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine;hydrochloride is sourced from PubChem (CID 71504785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).