5-ethoxy-2-(nonyliminomethyl)-1-benzothiophen-3-ol

C20H29NO2S — CID 3687817

IUPAC5-ethoxy-2-(nonyliminomethyl)-1-benzothiophen-3-ol
SMILESCCCCCCCCC/N=C/c1sc2ccc(OCC)cc2c1O
InChIInChI=1S/C20H29NO2S/c1-3-5-6-7-8-9-10-13-21-15-19-20(22)17-14-16(23-4-2)11-12-18(17)24-19/h11-12,14-15,22H,3-10,13H2,1-2H3/b21-15+
InChIKeySSEHROQOTJPLTL-RCCKNPSSSA-N
MW347.52 g/mol
LogP6.18
Rot. Bonds11

About 5-ethoxy-2-(nonyliminomethyl)-1-benzothiophen-3-ol

5-ethoxy-2-(nonyliminomethyl)-1-benzothiophen-3-ol (PubChem CID 3687817) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is 5-ethoxy-2-(nonyliminomethyl)-1-benzothiophen-3-ol.

Molecular Properties

Compound Name5-ethoxy-2-(nonyliminomethyl)-1-benzothiophen-3-ol
PubChem CID3687817
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name5-ethoxy-2-(nonyliminomethyl)-1-benzothiophen-3-ol
SMILESCCCCCCCCC/N=C/c1sc2ccc(OCC)cc2c1O
InChIInChI=1S/C20H29NO2S/c1-3-5-6-7-8-9-10-13-21-15-19-20(22)17-14-16(23-4-2)11-12-18(17)24-19/h11-12,14-15,22H,3-10,13H2,1-2H3/b21-15+
InChIKeySSEHROQOTJPLTL-RCCKNPSSSA-N
XLogP6.18
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.52
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(cyclohexyliminomethyl)-5-ethoxy-1-benzothiophen-3-ol
CID 741938
2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol
CID 5113465
5-nonadecoxy-2-(octadecyliminomethyl)phenol
CID 136694995
2-[10-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]decyliminomethyl]-5-octadecoxyphenol
CID 136826625
5-hexoxy-2-(hexyliminomethyl)phenol
CID 136673235
2-(octadecyliminomethyl)-5-undecoxyphenol
CID 136694989
5-ethoxy-3-fluoro-1-benzothiophen-2-ol
CID 130956912
2,8-dipentoxydibenzothiophene
CID 141427401
1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one
CID 159184675
N-butyl-1-(3-ethoxyphenyl)methanimine
CID 584358
2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol
CID 136723269
2-ethoxy-8-methoxydibenzothiophene
CID 172565133

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-(nonyliminomethyl)-1-benzothiophen-3-ol?
The IUPAC name of 5-ethoxy-2-(nonyliminomethyl)-1-benzothiophen-3-ol (CID 3687817) is 5-ethoxy-2-(nonyliminomethyl)-1-benzothiophen-3-ol.
What is the SMILES notation for 5-ethoxy-2-(nonyliminomethyl)-1-benzothiophen-3-ol?
The canonical SMILES for 5-ethoxy-2-(nonyliminomethyl)-1-benzothiophen-3-ol is CCCCCCCCC/N=C/c1sc2ccc(OCC)cc2c1O.
What is the InChIKey of 5-ethoxy-2-(nonyliminomethyl)-1-benzothiophen-3-ol?
The InChIKey is SSEHROQOTJPLTL-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-3-5-6-7-8-9-10-13-21-15-19-20(22)17-14-16(23-4-2)11-12-18(17)24-19/h11-12,14-15,22H,3-10,13H2,1-2H3/b21-15+.
What are the key properties of 5-ethoxy-2-(nonyliminomethyl)-1-benzothiophen-3-ol?
5-ethoxy-2-(nonyliminomethyl)-1-benzothiophen-3-ol has a molecular weight of 347.52 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-(nonyliminomethyl)-1-benzothiophen-3-ol is sourced from PubChem (CID 3687817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).