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

C15H17NO3S — CID 135776301

IUPACethyl 5-(3,4-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1ccc(C)c(C)c1
InChIInChI=1S/C15H17NO3S/c1-4-19-15(18)13-12(17)8-20-14(13)16-11-6-5-9(2)10(3)7-11/h5-7,17H,4,8H2,1-3H3/b16-14-
InChIKeyPRWSXVAFZWFLAK-PEZBUJJGSA-N
MW291.37 g/mol
LogP3.46
Rot. Bonds3

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

ethyl 5-(3,4-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate (PubChem CID 135776301) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is ethyl 5-(3,4-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
PubChem CID135776301
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Nameethyl 5-(3,4-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1ccc(C)c(C)c1
InChIInChI=1S/C15H17NO3S/c1-4-19-15(18)13-12(17)8-20-14(13)16-11-6-5-9(2)10(3)7-11/h5-7,17H,4,8H2,1-3H3/b16-14-
InChIKeyPRWSXVAFZWFLAK-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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The IUPAC name of ethyl 5-(3,4-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate (CID 135776301) is ethyl 5-(3,4-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The canonical SMILES for ethyl 5-(3,4-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate is CCOC(=O)C1=C(O)CS/C1=N\c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 5-(3,4-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
The InChIKey is PRWSXVAFZWFLAK-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-4-19-15(18)13-12(17)8-20-14(13)16-11-6-5-9(2)10(3)7-11/h5-7,17H,4,8H2,1-3H3/b16-14-.
What are the key properties of ethyl 5-(3,4-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate?
ethyl 5-(3,4-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-(3,4-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate is sourced from PubChem (CID 135776301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).