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

C26H25NO8S — CID 137022736

IUPACethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C26H25NO8S/c1-5-34-26(31)22-23(29)20(36-25(22)27-24(30)17-9-6-15(2)7-10-17)13-16-8-11-18(19(12-16)32-3)35-14-21(28)33-4/h6-13,29H,5,14H2,1-4H3/b20-13-,27-25-
InChIKeyBLGYABXHIMLMRY-RYQAEEHMSA-N
MW511.55 g/mol
LogP4.26
Rot. Bonds8

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

ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137022736) has the molecular formula C26H25NO8S and a molecular weight of 511.55 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
PubChem CID137022736
Molecular FormulaC26H25NO8S
Molecular Weight511.55 g/mol
Exact Mass511.13
IUPAC Nameethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C26H25NO8S/c1-5-34-26(31)22-23(29)20(36-25(22)27-24(30)17-9-6-15(2)7-10-17)13-16-8-11-18(19(12-16)32-3)35-14-21(28)33-4/h6-13,29H,5,14H2,1-4H3/b20-13-,27-25-
InChIKeyBLGYABXHIMLMRY-RYQAEEHMSA-N
XLogP4.26
TPSA120.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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 4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 135547760
2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 137022879
ethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022883
ethyl 4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135422431
4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137022985
ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137137792
ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137137830
ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022922
ethyl (5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137121298
ethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135432400

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (CID 137022736) is ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N\C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The InChIKey is BLGYABXHIMLMRY-RYQAEEHMSA-N. The full InChI is InChI=1S/C26H25NO8S/c1-5-34-26(31)22-23(29)20(36-25(22)27-24(30)17-9-6-15(2)7-10-17)13-16-8-11-18(19(12-16)32-3)35-14-21(28)33-4/h6-13,29H,5,14H2,1-4H3/b20-13-,27-25-.
What are the key properties of ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 511.55 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137022736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).