2-[(3,4-dichlorophenyl)methyliminomethyl]-5-ethoxy-1-benzothiophen-3-ol

C18H15Cl2NO2S — CID 135619835

IUPAC2-[(3,4-dichlorophenyl)methyliminomethyl]-5-ethoxy-1-benzothiophen-3-ol
SMILESCCOc1ccc2sc(/C=N/Cc3ccc(Cl)c(Cl)c3)c(O)c2c1
InChIInChI=1S/C18H15Cl2NO2S/c1-2-23-12-4-6-16-13(8-12)18(22)17(24-16)10-21-9-11-3-5-14(19)15(20)7-11/h3-8,10,22H,2,9H2,1H3/b21-10+
InChIKeyBRFDBEYCWKXPKY-UFFVCSGVSA-N
MW380.30 g/mol
LogP5.93
Rot. Bonds5

About 2-[(3,4-dichlorophenyl)methyliminomethyl]-5-ethoxy-1-benzothiophen-3-ol

2-[(3,4-dichlorophenyl)methyliminomethyl]-5-ethoxy-1-benzothiophen-3-ol (PubChem CID 135619835) has the molecular formula C18H15Cl2NO2S and a molecular weight of 380.30 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyliminomethyl]-5-ethoxy-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyliminomethyl]-5-ethoxy-1-benzothiophen-3-ol
PubChem CID135619835
Molecular FormulaC18H15Cl2NO2S
Molecular Weight380.30 g/mol
Exact Mass379.02
IUPAC Name2-[(3,4-dichlorophenyl)methyliminomethyl]-5-ethoxy-1-benzothiophen-3-ol
SMILESCCOc1ccc2sc(/C=N/Cc3ccc(Cl)c(Cl)c3)c(O)c2c1
InChIInChI=1S/C18H15Cl2NO2S/c1-2-23-12-4-6-16-13(8-12)18(22)17(24-16)10-21-9-11-3-5-14(19)15(20)7-11/h3-8,10,22H,2,9H2,1H3/b21-10+
InChIKeyBRFDBEYCWKXPKY-UFFVCSGVSA-N
XLogP5.93
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.30
LogP ≤ 55.93
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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Related Compounds

5-ethoxy-2-(nonyliminomethyl)-1-benzothiophen-3-ol
CID 3687817
2-(cyclohexyliminomethyl)-5-ethoxy-1-benzothiophen-3-ol
CID 741938
5-ethoxy-3-fluoro-1-benzothiophen-2-ol
CID 130956912
2-(N-butyl-C-methylcarbonimidoyl)-5-ethoxy-1-benzothiophen-3-ol
CID 5113465
2-ethoxy-8-methoxydibenzothiophene
CID 172565133
2-ethoxydibenzothiophene
CID 102527162
2-[(3-ethoxyphenyl)methyliminomethyl]-6-methoxyphenol
CID 135657498
4,5-dichloro-2-ethoxy-1-benzothiophene
CID 130785955
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-ethoxybenzamide
CID 5025499
2,4-dichloro-6-[(4-methoxyphenyl)methyliminomethyl]phenol
CID 2806894
3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenol
CID 54127176
2-ethoxythioxanthen-9-one
CID 14150410

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyliminomethyl]-5-ethoxy-1-benzothiophen-3-ol?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyliminomethyl]-5-ethoxy-1-benzothiophen-3-ol (CID 135619835) is 2-[(3,4-dichlorophenyl)methyliminomethyl]-5-ethoxy-1-benzothiophen-3-ol.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyliminomethyl]-5-ethoxy-1-benzothiophen-3-ol?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyliminomethyl]-5-ethoxy-1-benzothiophen-3-ol is CCOc1ccc2sc(/C=N/Cc3ccc(Cl)c(Cl)c3)c(O)c2c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyliminomethyl]-5-ethoxy-1-benzothiophen-3-ol?
The InChIKey is BRFDBEYCWKXPKY-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H15Cl2NO2S/c1-2-23-12-4-6-16-13(8-12)18(22)17(24-16)10-21-9-11-3-5-14(19)15(20)7-11/h3-8,10,22H,2,9H2,1H3/b21-10+.
What are the key properties of 2-[(3,4-dichlorophenyl)methyliminomethyl]-5-ethoxy-1-benzothiophen-3-ol?
2-[(3,4-dichlorophenyl)methyliminomethyl]-5-ethoxy-1-benzothiophen-3-ol has a molecular weight of 380.30 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyliminomethyl]-5-ethoxy-1-benzothiophen-3-ol is sourced from PubChem (CID 135619835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).