ethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate

C15H17NO3S — CID 135776300

IUPACethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1cc(C)cc(C)c1
InChIInChI=1S/C15H17NO3S/c1-4-19-15(18)13-12(17)8-20-14(13)16-11-6-9(2)5-10(3)7-11/h5-7,17H,4,8H2,1-3H3/b16-14-
InChIKeyNWHYSAGNPAHOJX-PEZBUJJGSA-N
MW291.37 g/mol
LogP3.46
Rot. Bonds3

About ethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate

ethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate (PubChem CID 135776300) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is ethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
PubChem CID135776300
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Nameethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1cc(C)cc(C)c1
InChIInChI=1S/C15H17NO3S/c1-4-19-15(18)13-12(17)8-20-14(13)16-11-6-9(2)5-10(3)7-11/h5-7,17H,4,8H2,1-3H3/b16-14-
InChIKeyNWHYSAGNPAHOJX-PEZBUJJGSA-N
XLogP3.46
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
CID 135908799
ethyl 5-(4-chloro-2-methylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
CID 135776304
ethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate
CID 136613805
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136331
ethyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136325
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940276
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136283
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 171136320
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940271
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135493061

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The IUPAC name of ethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate (CID 135776300) is ethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The canonical SMILES for ethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate is CCOC(=O)C1=C(O)CS/C1=N\c1cc(C)cc(C)c1.
What is the InChIKey of ethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The InChIKey is NWHYSAGNPAHOJX-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-4-19-15(18)13-12(17)8-20-14(13)16-11-6-9(2)5-10(3)7-11/h5-7,17H,4,8H2,1-3H3/b16-14-.
What are the key properties of ethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
ethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate is sourced from PubChem (CID 135776300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).