ethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate

C26H27NO6S — CID 135432400

IUPACethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(OC)c(O)c2)S/C1=N\C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H27NO6S/c1-6-33-25(31)21-22(29)20(14-15-7-12-19(32-5)18(28)13-15)34-24(21)27-23(30)16-8-10-17(11-9-16)26(2,3)4/h7-14,28-29H,6H2,1-5H3/b20-14?,27-24-
InChIKeyHBPPCEOVUKSBSY-RVCQUHPWSA-N
MW481.57 g/mol
LogP5.40
Rot. Bonds5

About ethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate

ethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 135432400) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is ethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID135432400
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Nameethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(OC)c(O)c2)S/C1=N\C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H27NO6S/c1-6-33-25(31)21-22(29)20(14-15-7-12-19(32-5)18(28)13-15)34-24(21)27-23(30)16-8-10-17(11-9-16)26(2,3)4/h7-14,28-29H,6H2,1-5H3/b20-14?,27-24-
InChIKeyHBPPCEOVUKSBSY-RVCQUHPWSA-N
XLogP5.40
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 135547760
ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137137830
ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022736
ethyl (5Z)-2-benzoylimino-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170541
ethyl (5Z)-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022780
ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170522
ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate
CID 137085565
ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 135496573
ethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135460020
ethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135494607
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170775
2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 137022879

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate (CID 135432400) is ethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccc(OC)c(O)c2)S/C1=N\C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is HBPPCEOVUKSBSY-RVCQUHPWSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-6-33-25(31)21-22(29)20(14-15-7-12-19(32-5)18(28)13-15)34-24(21)27-23(30)16-8-10-17(11-9-16)26(2,3)4/h7-14,28-29H,6H2,1-5H3/b20-14?,27-24-.
What are the key properties of ethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate?
ethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135432400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).