ethyl 4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate

C21H19NO3S2 — CID 135432568

IUPACethyl 4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(SC)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C21H19NO3S2/c1-3-25-21(24)18-19(23)17(13-14-9-11-16(26-2)12-10-14)27-20(18)22-15-7-5-4-6-8-15/h4-13,23H,3H2,1-2H3/b17-13?,22-20-
InChIKeyOBCBYSQRJZELSJ-UPPSFISESA-N
MW397.52 g/mol
LogP5.60
Rot. Bonds5

About ethyl 4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate

ethyl 4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (PubChem CID 135432568) has the molecular formula C21H19NO3S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
PubChem CID135432568
Molecular FormulaC21H19NO3S2
Molecular Weight397.52 g/mol
Exact Mass397.08
IUPAC Nameethyl 4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(SC)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C21H19NO3S2/c1-3-25-21(24)18-19(23)17(13-14-9-11-16(26-2)12-10-14)27-20(18)22-15-7-5-4-6-8-15/h4-13,23H,3H2,1-2H3/b17-13?,22-20-
InChIKeyOBCBYSQRJZELSJ-UPPSFISESA-N
XLogP5.60
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[(4-methylphenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate
CID 135447308
Ethyl 2-(3-fluoro-4-methyl-anilino)-4-oxo-thiophene-3-carboxylate
CID 136219355
ethyl 3-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-ylimino)-2H-thiophene-4-carboxylate
CID 136239500
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
propyl 5-(3,4-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
CID 136250309
Ethyl 2-anilino-4-oxo-5-[4-(trifluoromethyl)benzylidene]-4,5-dihydro-3-thiophenecarboxylate
CID 135429800
ethyl (5Z)-5-(cyclohexylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 168275631
Ethyl 5-cyclobutylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 168297311
Ethyl 2-anilino-5-benzylidene-4-oxo-4,5-dihydro-3-thiophenecarboxylate
CID 135411469
Ethyl 2-anilino-4-oxo-5-(2-thienylmethylene)-4,5-dihydro-3-thiophenecarboxylate
CID 135468623
ethyl (5Z)-4-hydroxy-2-phenylimino-5-[[2-(trifluoromethyl)phenyl]methylidene]thiophene-3-carboxylate
CID 168270361

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (CID 135432568) is ethyl 4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccc(SC)cc2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl 4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The InChIKey is OBCBYSQRJZELSJ-UPPSFISESA-N. The full InChI is InChI=1S/C21H19NO3S2/c1-3-25-21(24)18-19(23)17(13-14-9-11-16(26-2)12-10-14)27-20(18)22-15-7-5-4-6-8-15/h4-13,23H,3H2,1-2H3/b17-13?,22-20-.
What are the key properties of ethyl 4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
ethyl 4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 135432568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).