ethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate

C35H32N2O6S — CID 137170918

IUPACethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
SMILESC=CCc1cc(/C=C2\S/C(=N\C(=O)c3ccccc3C)C(C(=O)OCC)=C2O)cc(OCC)c1OCc1ccccc1C#N
InChIInChI=1S/C35H32N2O6S/c1-5-12-24-17-23(18-28(41-6-2)32(24)43-21-26-15-10-9-14-25(26)20-36)19-29-31(38)30(35(40)42-7-3)34(44-29)37-33(39)27-16-11-8-13-22(27)4/h5,8-11,13-19,38H,1,6-7,12,21H2,2-4H3/b29-19-,37-34-
InChIKeyGURZBNBNHVJPLO-ZLIUZKCWSA-N
MW608.72 g/mol
LogP7.27
Rot. Bonds11

About ethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137170918) has the molecular formula C35H32N2O6S and a molecular weight of 608.72 g/mol. Its IUPAC name is ethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
PubChem CID137170918
Molecular FormulaC35H32N2O6S
Molecular Weight608.72 g/mol
Exact Mass608.20
IUPAC Nameethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
SMILESC=CCc1cc(/C=C2\S/C(=N\C(=O)c3ccccc3C)C(C(=O)OCC)=C2O)cc(OCC)c1OCc1ccccc1C#N
InChIInChI=1S/C35H32N2O6S/c1-5-12-24-17-23(18-28(41-6-2)32(24)43-21-26-15-10-9-14-25(26)20-36)19-29-31(38)30(35(40)42-7-3)34(44-29)37-33(39)27-16-11-8-13-22(27)4/h5,8-11,13-19,38H,1,6-7,12,21H2,2-4H3/b29-19-,37-34-
InChIKeyGURZBNBNHVJPLO-ZLIUZKCWSA-N
XLogP7.27
TPSA118.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137137987
ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137171105
ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170551
ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170399
ethyl (5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137171021
ethyl (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170962
ethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022883
ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170625
ethyl (5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170894
ethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170394
ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 135496573
ethyl (5Z)-2-benzoylimino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170638

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (CID 137170918) is ethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is C=CCc1cc(/C=C2\S/C(=N\C(=O)c3ccccc3C)C(C(=O)OCC)=C2O)cc(OCC)c1OCc1ccccc1C#N.
What is the InChIKey of ethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The InChIKey is GURZBNBNHVJPLO-ZLIUZKCWSA-N. The full InChI is InChI=1S/C35H32N2O6S/c1-5-12-24-17-23(18-28(41-6-2)32(24)43-21-26-15-10-9-14-25(26)20-36)19-29-31(38)30(35(40)42-7-3)34(44-29)37-33(39)27-16-11-8-13-22(27)4/h5,8-11,13-19,38H,1,6-7,12,21H2,2-4H3/b29-19-,37-34-.
What are the key properties of ethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
ethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 608.72 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137170918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).