1-(1-benzothiophen-6-yl)-2-[3-(dimethylamino)propoxy]ethanol

C15H21NO2S — CID 3076667

IUPAC1-(1-benzothiophen-6-yl)-2-[3-(dimethylamino)propoxy]ethanol
SMILESCN(C)CCCOCC(O)c1ccc2ccsc2c1
InChIInChI=1S/C15H21NO2S/c1-16(2)7-3-8-18-11-14(17)13-5-4-12-6-9-19-15(12)10-13/h4-6,9-10,14,17H,3,7-8,11H2,1-2H3
InChIKeyMYEQGSQJPQAJRB-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.90
Rot. Bonds7

About 1-(1-benzothiophen-6-yl)-2-[3-(dimethylamino)propoxy]ethanol

1-(1-benzothiophen-6-yl)-2-[3-(dimethylamino)propoxy]ethanol (PubChem CID 3076667) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-(1-benzothiophen-6-yl)-2-[3-(dimethylamino)propoxy]ethanol.

Molecular Properties

Compound Name1-(1-benzothiophen-6-yl)-2-[3-(dimethylamino)propoxy]ethanol
PubChem CID3076667
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name1-(1-benzothiophen-6-yl)-2-[3-(dimethylamino)propoxy]ethanol
SMILESCN(C)CCCOCC(O)c1ccc2ccsc2c1
InChIInChI=1S/C15H21NO2S/c1-16(2)7-3-8-18-11-14(17)13-5-4-12-6-9-19-15(12)10-13/h4-6,9-10,14,17H,3,7-8,11H2,1-2H3
InChIKeyMYEQGSQJPQAJRB-UHFFFAOYSA-N
XLogP2.90
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-6-yl)-2-[3-(dimethylamino)propoxy]ethanol?
The IUPAC name of 1-(1-benzothiophen-6-yl)-2-[3-(dimethylamino)propoxy]ethanol (CID 3076667) is 1-(1-benzothiophen-6-yl)-2-[3-(dimethylamino)propoxy]ethanol.
What is the SMILES notation for 1-(1-benzothiophen-6-yl)-2-[3-(dimethylamino)propoxy]ethanol?
The canonical SMILES for 1-(1-benzothiophen-6-yl)-2-[3-(dimethylamino)propoxy]ethanol is CN(C)CCCOCC(O)c1ccc2ccsc2c1.
What is the InChIKey of 1-(1-benzothiophen-6-yl)-2-[3-(dimethylamino)propoxy]ethanol?
The InChIKey is MYEQGSQJPQAJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-16(2)7-3-8-18-11-14(17)13-5-4-12-6-9-19-15(12)10-13/h4-6,9-10,14,17H,3,7-8,11H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-6-yl)-2-[3-(dimethylamino)propoxy]ethanol?
1-(1-benzothiophen-6-yl)-2-[3-(dimethylamino)propoxy]ethanol has a molecular weight of 279.40 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-6-yl)-2-[3-(dimethylamino)propoxy]ethanol is sourced from PubChem (CID 3076667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).