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

C14H15NO3S — CID 135447308

IUPACethyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1ccc(C)cc1
InChIInChI=1S/C14H15NO3S/c1-3-18-14(17)12-11(16)8-19-13(12)15-10-6-4-9(2)5-7-10/h4-7,16H,3,8H2,1-2H3/b15-13-
InChIKeyHVZUQNMIUYMNRT-SQFISAMPSA-N
MW277.35 g/mol
LogP3.15
Rot. Bonds3

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

ethyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate (PubChem CID 135447308) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate
PubChem CID135447308
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Nameethyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1ccc(C)cc1
InChIInChI=1S/C14H15NO3S/c1-3-18-14(17)12-11(16)8-19-13(12)15-10-6-4-9(2)5-7-10/h4-7,16H,3,8H2,1-2H3/b15-13-
InChIKeyHVZUQNMIUYMNRT-SQFISAMPSA-N
XLogP3.15
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate?
The IUPAC name of ethyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate (CID 135447308) is ethyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate is CCOC(=O)C1=C(O)CS/C1=N\c1ccc(C)cc1.
What is the InChIKey of ethyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate?
The InChIKey is HVZUQNMIUYMNRT-SQFISAMPSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-3-18-14(17)12-11(16)8-19-13(12)15-10-6-4-9(2)5-7-10/h4-7,16H,3,8H2,1-2H3/b15-13-.
What are the key properties of ethyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate?
ethyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 3.15, 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-methylphenyl)imino-2H-thiophene-4-carboxylate is sourced from PubChem (CID 135447308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).