ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate

C29H27NO4S — CID 135697741

IUPACethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C29H27NO4S/c1-4-33-29(32)26-27(31)25(35-28(26)30-23-12-8-19(2)9-13-23)17-21-10-14-24(15-11-21)34-18-22-7-5-6-20(3)16-22/h5-17,31H,4,18H2,1-3H3/b25-17+,30-28-
InChIKeyIDDHXYGECWHMFD-MVTOYSBASA-N
MW485.61 g/mol
LogP7.08
Rot. Bonds7

About ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate

ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate (PubChem CID 135697741) has the molecular formula C29H27NO4S and a molecular weight of 485.61 g/mol. Its IUPAC name is ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
PubChem CID135697741
Molecular FormulaC29H27NO4S
Molecular Weight485.61 g/mol
Exact Mass485.17
IUPAC Nameethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C29H27NO4S/c1-4-33-29(32)26-27(31)25(35-28(26)30-23-12-8-19(2)9-13-23)17-21-10-14-24(15-11-21)34-18-22-7-5-6-20(3)16-22/h5-17,31H,4,18H2,1-3H3/b25-17+,30-28-
InChIKeyIDDHXYGECWHMFD-MVTOYSBASA-N
XLogP7.08
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135524976
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136038
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121027
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135447652
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135493061
ethyl (5Z)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135494715
ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate
CID 135675070
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
CID 135521194
ethyl (5Z)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120445
ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135464977

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate (CID 135697741) is ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)S/C1=N\c1ccc(C)cc1.
What is the InChIKey of ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate?
The InChIKey is IDDHXYGECWHMFD-MVTOYSBASA-N. The full InChI is InChI=1S/C29H27NO4S/c1-4-33-29(32)26-27(31)25(35-28(26)30-23-12-8-19(2)9-13-23)17-21-10-14-24(15-11-21)34-18-22-7-5-6-20(3)16-22/h5-17,31H,4,18H2,1-3H3/b25-17+,30-28-.
What are the key properties of ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate?
ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135697741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).