ethyl 4-hydroxy-5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate

C23H20F3NO6S — CID 171136124

IUPACethyl 4-hydroxy-5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cc(O)c(OC)c(OC)c2)S/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3NO6S/c1-4-33-22(30)18-19(29)17(10-12-8-15(28)20(32-3)16(9-12)31-2)34-21(18)27-14-7-5-6-13(11-14)23(24,25)26/h5-11,28-29H,4H2,1-3H3/b17-10?,27-21-
InChIKeyFCCLRUKCHDCIGU-OWFZMFTLSA-N
MW495.48 g/mol
LogP5.62
Rot. Bonds6

About ethyl 4-hydroxy-5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate

ethyl 4-hydroxy-5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate (PubChem CID 171136124) has the molecular formula C23H20F3NO6S and a molecular weight of 495.48 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate
PubChem CID171136124
Molecular FormulaC23H20F3NO6S
Molecular Weight495.48 g/mol
Exact Mass495.10
IUPAC Nameethyl 4-hydroxy-5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cc(O)c(OC)c(OC)c2)S/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3NO6S/c1-4-33-22(30)18-19(29)17(10-12-8-15(28)20(32-3)16(9-12)31-2)34-21(18)27-14-7-5-6-13(11-14)23(24,25)26/h5-11,28-29H,4H2,1-3H3/b17-10?,27-21-
InChIKeyFCCLRUKCHDCIGU-OWFZMFTLSA-N
XLogP5.62
TPSA97.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate
CID 135903735
ethyl (5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120918
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136283
2-[2-bromo-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 137120944
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940351
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940271
ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120614
ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121083
ethyl (5Z)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120445
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136331
ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135478950
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate
CID 135940312

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate (CID 171136124) is ethyl 4-hydroxy-5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2cc(O)c(OC)c(OC)c2)S/C1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-hydroxy-5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate?
The InChIKey is FCCLRUKCHDCIGU-OWFZMFTLSA-N. The full InChI is InChI=1S/C23H20F3NO6S/c1-4-33-22(30)18-19(29)17(10-12-8-15(28)20(32-3)16(9-12)31-2)34-21(18)27-14-7-5-6-13(11-14)23(24,25)26/h5-11,28-29H,4H2,1-3H3/b17-10?,27-21-.
What are the key properties of ethyl 4-hydroxy-5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate?
ethyl 4-hydroxy-5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate has a molecular weight of 495.48 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]iminothiophene-3-carboxylate is sourced from PubChem (CID 171136124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).