ethyl 3-hydroxy-5-phenylimino-2H-thiophene-4-carboxylate

C13H13NO3S — CID 135429943

IUPACethyl 3-hydroxy-5-phenylimino-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1ccccc1
InChIInChI=1S/C13H13NO3S/c1-2-17-13(16)11-10(15)8-18-12(11)14-9-6-4-3-5-7-9/h3-7,15H,2,8H2,1H3/b14-12-
InChIKeyPJMOPMXQAVHCTP-OWBHPGMISA-N
MW263.32 g/mol
LogP2.84
Rot. Bonds3

About ethyl 3-hydroxy-5-phenylimino-2H-thiophene-4-carboxylate

ethyl 3-hydroxy-5-phenylimino-2H-thiophene-4-carboxylate (PubChem CID 135429943) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-phenylimino-2H-thiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-phenylimino-2H-thiophene-4-carboxylate
PubChem CID135429943
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Nameethyl 3-hydroxy-5-phenylimino-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1ccccc1
InChIInChI=1S/C13H13NO3S/c1-2-17-13(16)11-10(15)8-18-12(11)14-9-6-4-3-5-7-9/h3-7,15H,2,8H2,1H3/b14-12-
InChIKeyPJMOPMXQAVHCTP-OWBHPGMISA-N
XLogP2.84
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.84
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

4-Hydroxy-3-(1-(phenylimino)ethyl)-2(5H)-furanone
CID 135421536
Ethyl 2-[(4-methylphenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate
CID 135447308
PfDHODH-IN-2
CID 135449276
Ethyl 2-(3,4-dimethylanilino)-4-oxo-thiophene-3-carboxylate
CID 135776301
Ethyl 4-oxo-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate
CID 135776319
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 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
Methyl 4-oxo-2-(4-toluidino)-4,5-dihydro-3-thiophenecarboxylate
CID 135401483
Ethyl 2-(3-chloroanilino)-4-oxothiophene-3-carboxylate
CID 135426051

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-phenylimino-2H-thiophene-4-carboxylate?
The IUPAC name of ethyl 3-hydroxy-5-phenylimino-2H-thiophene-4-carboxylate (CID 135429943) is ethyl 3-hydroxy-5-phenylimino-2H-thiophene-4-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-5-phenylimino-2H-thiophene-4-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-5-phenylimino-2H-thiophene-4-carboxylate is CCOC(=O)C1=C(O)CS/C1=N\c1ccccc1.
What is the InChIKey of ethyl 3-hydroxy-5-phenylimino-2H-thiophene-4-carboxylate?
The InChIKey is PJMOPMXQAVHCTP-OWBHPGMISA-N. The full InChI is InChI=1S/C13H13NO3S/c1-2-17-13(16)11-10(15)8-18-12(11)14-9-6-4-3-5-7-9/h3-7,15H,2,8H2,1H3/b14-12-.
What are the key properties of ethyl 3-hydroxy-5-phenylimino-2H-thiophene-4-carboxylate?
ethyl 3-hydroxy-5-phenylimino-2H-thiophene-4-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 2.84, 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-phenylimino-2H-thiophene-4-carboxylate is sourced from PubChem (CID 135429943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).