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

C13H13NO3S — CID 135401483

IUPACmethyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate
SMILESCOC(=O)C1=C(O)CS/C1=N\c1ccc(C)cc1
InChIInChI=1S/C13H13NO3S/c1-8-3-5-9(6-4-8)14-12-11(13(16)17-2)10(15)7-18-12/h3-6,15H,7H2,1-2H3/b14-12-
InChIKeyRKYGRLLANSDFCK-OWBHPGMISA-N
MW263.32 g/mol
LogP2.76
Rot. Bonds2

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

methyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate (PubChem CID 135401483) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate
PubChem CID135401483
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Namemethyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate
SMILESCOC(=O)C1=C(O)CS/C1=N\c1ccc(C)cc1
InChIInChI=1S/C13H13NO3S/c1-8-3-5-9(6-4-8)14-12-11(13(16)17-2)10(15)7-18-12/h3-6,15H,7H2,1-2H3/b14-12-
InChIKeyRKYGRLLANSDFCK-OWBHPGMISA-N
XLogP2.76
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.76
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 methyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate?
The IUPAC name of methyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate (CID 135401483) is methyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate?
The canonical SMILES for methyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate is COC(=O)C1=C(O)CS/C1=N\c1ccc(C)cc1.
What is the InChIKey of methyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate?
The InChIKey is RKYGRLLANSDFCK-OWBHPGMISA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8-3-5-9(6-4-8)14-12-11(13(16)17-2)10(15)7-18-12/h3-6,15H,7H2,1-2H3/b14-12-.
What are the key properties of methyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate?
methyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-5-(4-methylphenyl)imino-2H-thiophene-4-carboxylate is sourced from PubChem (CID 135401483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).