ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate

C25H25NO7S — CID 135464977

IUPACethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)COc1ccc(C=C2S/C(=N\c3ccc(OC)cc3)C(C(=O)OCC)=C2O)cc1
InChIInChI=1S/C25H25NO7S/c1-4-31-21(27)15-33-19-10-6-16(7-11-19)14-20-23(28)22(25(29)32-5-2)24(34-20)26-17-8-12-18(30-3)13-9-17/h6-14,28H,4-5,15H2,1-3H3/b20-14?,26-24-
InChIKeyVGBDAGCNWLCVBH-SBKIPWIHSA-N
MW483.54 g/mol
LogP4.83
Rot. Bonds9

About ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate

ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate (PubChem CID 135464977) has the molecular formula C25H25NO7S and a molecular weight of 483.54 g/mol. Its IUPAC name is ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
PubChem CID135464977
Molecular FormulaC25H25NO7S
Molecular Weight483.54 g/mol
Exact Mass483.14
IUPAC Nameethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)COc1ccc(C=C2S/C(=N\c3ccc(OC)cc3)C(C(=O)OCC)=C2O)cc1
InChIInChI=1S/C25H25NO7S/c1-4-31-21(27)15-33-19-10-6-16(7-11-19)14-20-23(28)22(25(29)32-5-2)24(34-20)26-17-8-12-18(30-3)13-9-17/h6-14,28H,4-5,15H2,1-3H3/b20-14?,26-24-
InChIKeyVGBDAGCNWLCVBH-SBKIPWIHSA-N
XLogP4.83
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.83
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 (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]thiophene-3-carboxylate
CID 136682667
ethyl 2-(4-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135420281
ethyl 4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135422431
ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135438945
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135478950
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135478951
ethyl 4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
CID 135445854
ethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135465330
ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135470640
ethyl (5Z)-4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
CID 135546041
ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135432508

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate (CID 135464977) is ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate is CCOC(=O)COc1ccc(C=C2S/C(=N\c3ccc(OC)cc3)C(C(=O)OCC)=C2O)cc1.
What is the InChIKey of ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?
The InChIKey is VGBDAGCNWLCVBH-SBKIPWIHSA-N. The full InChI is InChI=1S/C25H25NO7S/c1-4-31-21(27)15-33-19-10-6-16(7-11-19)14-20-23(28)22(25(29)32-5-2)24(34-20)26-17-8-12-18(30-3)13-9-17/h6-14,28H,4-5,15H2,1-3H3/b20-14?,26-24-.
What are the key properties of ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?
ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate has a molecular weight of 483.54 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135464977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).