1-(2-ethoxyethoxy)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol

C15H25NO3S — CID 62840143

IUPAC1-(2-ethoxyethoxy)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol
SMILESCCOCCOCC(O)CNC1CCCc2sccc21
InChIInChI=1S/C15H25NO3S/c1-2-18-7-8-19-11-12(17)10-16-14-4-3-5-15-13(14)6-9-20-15/h6,9,12,14,16-17H,2-5,7-8,10-11H2,1H3
InChIKeyDJQFQVLSKGLRHG-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.13
Rot. Bonds9

About 1-(2-ethoxyethoxy)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol

1-(2-ethoxyethoxy)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol (PubChem CID 62840143) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(2-ethoxyethoxy)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-ethoxyethoxy)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol
PubChem CID62840143
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name1-(2-ethoxyethoxy)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol
SMILESCCOCCOCC(O)CNC1CCCc2sccc21
InChIInChI=1S/C15H25NO3S/c1-2-18-7-8-19-11-12(17)10-16-14-4-3-5-15-13(14)6-9-20-15/h6,9,12,14,16-17H,2-5,7-8,10-11H2,1H3
InChIKeyDJQFQVLSKGLRHG-UHFFFAOYSA-N
XLogP2.13
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol
CID 107262780
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 62840998
3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pentan-3-ol
CID 65108449
methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
CID 62840360
(2R)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 103922414
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 112568334
4-methoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 103785508
N,N-dimethyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 55122297
N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115716159
N-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetamide
CID 62841242
2-ethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]butan-1-ol
CID 81419452
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 62839946

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethoxy)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol?
The IUPAC name of 1-(2-ethoxyethoxy)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol (CID 62840143) is 1-(2-ethoxyethoxy)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol.
What is the SMILES notation for 1-(2-ethoxyethoxy)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol?
The canonical SMILES for 1-(2-ethoxyethoxy)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol is CCOCCOCC(O)CNC1CCCc2sccc21.
What is the InChIKey of 1-(2-ethoxyethoxy)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol?
The InChIKey is DJQFQVLSKGLRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-2-18-7-8-19-11-12(17)10-16-14-4-3-5-15-13(14)6-9-20-15/h6,9,12,14,16-17H,2-5,7-8,10-11H2,1H3.
What are the key properties of 1-(2-ethoxyethoxy)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol?
1-(2-ethoxyethoxy)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol has a molecular weight of 299.44 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethoxy)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propan-2-ol is sourced from PubChem (CID 62840143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).