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

C17H21NO2S — CID 741938

IUPAC2-(cyclohexyliminomethyl)-5-ethoxy-1-benzothiophen-3-ol
SMILESCCOc1ccc2sc(/C=N/C3CCCCC3)c(O)c2c1
InChIInChI=1S/C17H21NO2S/c1-2-20-13-8-9-15-14(10-13)17(19)16(21-15)11-18-12-6-4-3-5-7-12/h8-12,19H,2-7H2,1H3/b18-11+
InChIKeyZHJMITVIEFGUCK-WOJGMQOQSA-N
MW303.43 g/mol
LogP4.76
Rot. Bonds4

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

2-(cyclohexyliminomethyl)-5-ethoxy-1-benzothiophen-3-ol (PubChem CID 741938) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(cyclohexyliminomethyl)-5-ethoxy-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-(cyclohexyliminomethyl)-5-ethoxy-1-benzothiophen-3-ol
PubChem CID741938
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name2-(cyclohexyliminomethyl)-5-ethoxy-1-benzothiophen-3-ol
SMILESCCOc1ccc2sc(/C=N/C3CCCCC3)c(O)c2c1
InChIInChI=1S/C17H21NO2S/c1-2-20-13-8-9-15-14(10-13)17(19)16(21-15)11-18-12-6-4-3-5-7-12/h8-12,19H,2-7H2,1H3/b18-11+
InChIKeyZHJMITVIEFGUCK-WOJGMQOQSA-N
XLogP4.76
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexyliminomethyl)-5-ethoxy-1-benzothiophen-3-ol?
The IUPAC name of 2-(cyclohexyliminomethyl)-5-ethoxy-1-benzothiophen-3-ol (CID 741938) is 2-(cyclohexyliminomethyl)-5-ethoxy-1-benzothiophen-3-ol.
What is the SMILES notation for 2-(cyclohexyliminomethyl)-5-ethoxy-1-benzothiophen-3-ol?
The canonical SMILES for 2-(cyclohexyliminomethyl)-5-ethoxy-1-benzothiophen-3-ol is CCOc1ccc2sc(/C=N/C3CCCCC3)c(O)c2c1.
What is the InChIKey of 2-(cyclohexyliminomethyl)-5-ethoxy-1-benzothiophen-3-ol?
The InChIKey is ZHJMITVIEFGUCK-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-2-20-13-8-9-15-14(10-13)17(19)16(21-15)11-18-12-6-4-3-5-7-12/h8-12,19H,2-7H2,1H3/b18-11+.
What are the key properties of 2-(cyclohexyliminomethyl)-5-ethoxy-1-benzothiophen-3-ol?
2-(cyclohexyliminomethyl)-5-ethoxy-1-benzothiophen-3-ol has a molecular weight of 303.43 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexyliminomethyl)-5-ethoxy-1-benzothiophen-3-ol is sourced from PubChem (CID 741938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).