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

C24H23NO5S — CID 135467509

IUPACethyl (5Z)-4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(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-UNOWLLLOSA-N
MW437.52 g/mol
LogP5.01
Rot. Bonds5

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

ethyl (5Z)-4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 135467509) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
PubChem CID135467509
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Nameethyl (5Z)-4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(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-UNOWLLLOSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (CID 135467509) is ethyl (5Z)-4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OC)c(C)c2)S/C1=N\C(=O)c1ccccc1C.
What is the InChIKey of ethyl (5Z)-4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The InChIKey is LNKPHAGMULMOIG-UNOWLLLOSA-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 (5Z)-4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
ethyl (5Z)-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 (5Z)-4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135467509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).