ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate

C24H23NO5S — CID 135496573

IUPACethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(OC)c(C)c2)S/C1=N\C(=O)c1ccccc1C
InChIInChI=1S/C24H23NO5S/c1-5-30-24(28)20-21(26)19(13-16-10-11-18(29-4)15(3)12-16)31-23(20)25-22(27)17-9-7-6-8-14(17)2/h6-13,26H,5H2,1-4H3/b19-13?,25-23-
InChIKeyLNKPHAGMULMOIG-HYRVYQQBSA-N
MW437.52 g/mol
LogP5.01
Rot. Bonds5

About ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate

ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 135496573) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
PubChem CID135496573
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Nameethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(OC)c(C)c2)S/C1=N\C(=O)c1ccccc1C
InChIInChI=1S/C24H23NO5S/c1-5-30-24(28)20-21(26)19(13-16-10-11-18(29-4)15(3)12-16)31-23(20)25-22(27)17-9-7-6-8-14(17)2/h6-13,26H,5H2,1-4H3/b19-13?,25-23-
InChIKeyLNKPHAGMULMOIG-HYRVYQQBSA-N
XLogP5.01
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.01
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 (5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137171021
ethyl (5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170894
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170775
ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137138001
ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137137830
ethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170468
ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170551
ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170625
ethyl (5Z)-2-benzoylimino-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170541
ethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170394
ethyl (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170962
ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170398

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (CID 135496573) is ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccc(OC)c(C)c2)S/C1=N\C(=O)c1ccccc1C.
What is the InChIKey of ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The InChIKey is LNKPHAGMULMOIG-HYRVYQQBSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-5-30-24(28)20-21(26)19(13-16-10-11-18(29-4)15(3)12-16)31-23(20)25-22(27)17-9-7-6-8-14(17)2/h6-13,26H,5H2,1-4H3/b19-13?,25-23-.
What are the key properties of ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 5.01, 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-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135496573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).