ethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate

C14H12F3NO3S — CID 135776319

IUPACethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO3S/c1-2-21-13(20)11-10(19)7-22-12(11)18-9-5-3-8(4-6-9)14(15,16)17/h3-6,19H,2,7H2,1H3/b18-12-
InChIKeyKQQQUNQYZQSXRN-PDGQHHTCSA-N
MW331.32 g/mol
LogP3.86
Rot. Bonds3

About ethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate

ethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate (PubChem CID 135776319) has the molecular formula C14H12F3NO3S and a molecular weight of 331.32 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate
PubChem CID135776319
Molecular FormulaC14H12F3NO3S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Nameethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO3S/c1-2-21-13(20)11-10(19)7-22-12(11)18-9-5-3-8(4-6-9)14(15,16)17/h3-6,19H,2,7H2,1H3/b18-12-
InChIKeyKQQQUNQYZQSXRN-PDGQHHTCSA-N
XLogP3.86
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-[(4-methylphenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate
CID 135447308
Ethyl 2-anilino-4-oxo-4,5-dihydro-3-thiophenecarboxylate
CID 135429943
Ethyl 2-(3,4-dimethylanilino)-4-oxo-thiophene-3-carboxylate
CID 135776301
Ethyl 2-(2-naphthylamino)-4-oxo-thiophene-3-carboxylate
CID 135799888
Propyl 2-(2-naphthylamino)-4-oxo-thiophene-3-carboxylate
CID 136219354
Ethyl 2-(3-fluoro-4-methyl-anilino)-4-oxo-thiophene-3-carboxylate
CID 136219355
butyl 5-(3,4-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
CID 136239380
ethyl 3-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-ylimino)-2H-thiophene-4-carboxylate
CID 136239500
Ethyl 2-[4-chloro-3-(trifluoromethyl)anilino]-4-oxo-thiophene-3-carboxylate
CID 136250292
Ethyl 2-(indan-5-ylamino)-4-oxo-thiophene-3-carboxylate
CID 136250294
Ethyl 4-oxo-2-[4-(pentafluoro-$l^{6}-sulfanyl)anilino]thiophene-3-carboxylate
CID 136250297
Ethyl 2-(4-tert-butylanilino)-4-oxo-thiophene-3-carboxylate
CID 136250299

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate?
The IUPAC name of ethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate (CID 135776319) is ethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate is CCOC(=O)C1=C(O)CS/C1=N\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate?
The InChIKey is KQQQUNQYZQSXRN-PDGQHHTCSA-N. The full InChI is InChI=1S/C14H12F3NO3S/c1-2-21-13(20)11-10(19)7-22-12(11)18-9-5-3-8(4-6-9)14(15,16)17/h3-6,19H,2,7H2,1H3/b18-12-.
What are the key properties of ethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate?
ethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate has a molecular weight of 331.32 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxylate is sourced from PubChem (CID 135776319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).