1-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxy-3-(pyridin-3-ylmethylamino)propan-2-ol

C17H21N3O2S — CID 12919183

IUPAC1-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxy-3-(pyridin-3-ylmethylamino)propan-2-ol
SMILESOC(CNCc1cccnc1)CO/N=C1\CCCc2sccc21
InChIInChI=1S/C17H21N3O2S/c21-14(11-19-10-13-3-2-7-18-9-13)12-22-20-16-4-1-5-17-15(16)6-8-23-17/h2-3,6-9,14,19,21H,1,4-5,10-12H2/b20-16+
InChIKeyGIKKCGZPWMAUQQ-CAPFRKAQSA-N
MW331.44 g/mol
LogP2.35
Rot. Bonds7

About 1-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxy-3-(pyridin-3-ylmethylamino)propan-2-ol

1-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxy-3-(pyridin-3-ylmethylamino)propan-2-ol (PubChem CID 12919183) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxy-3-(pyridin-3-ylmethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxy-3-(pyridin-3-ylmethylamino)propan-2-ol
PubChem CID12919183
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxy-3-(pyridin-3-ylmethylamino)propan-2-ol
SMILESOC(CNCc1cccnc1)CO/N=C1\CCCc2sccc21
InChIInChI=1S/C17H21N3O2S/c21-14(11-19-10-13-3-2-7-18-9-13)12-22-20-16-4-1-5-17-15(16)6-8-23-17/h2-3,6-9,14,19,21H,1,4-5,10-12H2/b20-16+
InChIKeyGIKKCGZPWMAUQQ-CAPFRKAQSA-N
XLogP2.35
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxy-3-(pyridin-3-ylmethylamino)propan-2-ol?
The IUPAC name of 1-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxy-3-(pyridin-3-ylmethylamino)propan-2-ol (CID 12919183) is 1-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxy-3-(pyridin-3-ylmethylamino)propan-2-ol.
What is the SMILES notation for 1-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxy-3-(pyridin-3-ylmethylamino)propan-2-ol?
The canonical SMILES for 1-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxy-3-(pyridin-3-ylmethylamino)propan-2-ol is OC(CNCc1cccnc1)CO/N=C1\CCCc2sccc21.
What is the InChIKey of 1-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxy-3-(pyridin-3-ylmethylamino)propan-2-ol?
The InChIKey is GIKKCGZPWMAUQQ-CAPFRKAQSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-14(11-19-10-13-3-2-7-18-9-13)12-22-20-16-4-1-5-17-15(16)6-8-23-17/h2-3,6-9,14,19,21H,1,4-5,10-12H2/b20-16+.
What are the key properties of 1-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxy-3-(pyridin-3-ylmethylamino)propan-2-ol?
1-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxy-3-(pyridin-3-ylmethylamino)propan-2-ol has a molecular weight of 331.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]oxy-3-(pyridin-3-ylmethylamino)propan-2-ol is sourced from PubChem (CID 12919183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).