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

C26H27NO6S — CID 137170394

IUPACethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCC)cc2OCC)S/C1=N\C(=O)c1ccccc1C
InChIInChI=1S/C26H27NO6S/c1-5-31-18-13-12-17(20(15-18)32-6-2)14-21-23(28)22(26(30)33-7-3)25(34-21)27-24(29)19-11-9-8-10-16(19)4/h8-15,28H,5-7H2,1-4H3/b21-14-,27-25-
InChIKeyUKFYFJBFQHDRIH-UUNHGKJBSA-N
MW481.57 g/mol
LogP5.49
Rot. Bonds8

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

ethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137170394) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is ethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
PubChem CID137170394
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Nameethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCC)cc2OCC)S/C1=N\C(=O)c1ccccc1C
InChIInChI=1S/C26H27NO6S/c1-5-31-18-13-12-17(20(15-18)32-6-2)14-21-23(28)22(26(30)33-7-3)25(34-21)27-24(29)19-11-9-8-10-16(19)4/h8-15,28H,5-7H2,1-4H3/b21-14-,27-25-
InChIKeyUKFYFJBFQHDRIH-UUNHGKJBSA-N
XLogP5.49
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137138001
ethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137137964
ethyl (5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137171021
ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170398
ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170551
ethyl (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170366
ethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 135781851
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170511
ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 135496573
ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022856
ethyl (5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170660
ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170399

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (CID 137170394) is ethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC)cc2OCC)S/C1=N\C(=O)c1ccccc1C.
What is the InChIKey of ethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The InChIKey is UKFYFJBFQHDRIH-UUNHGKJBSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-5-31-18-13-12-17(20(15-18)32-6-2)14-21-23(28)22(26(30)33-7-3)25(34-21)27-24(29)19-11-9-8-10-16(19)4/h8-15,28H,5-7H2,1-4H3/b21-14-,27-25-.
What are the key properties of ethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
ethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137170394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).