ethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate

C26H22ClNO6S — CID 137170468

IUPACethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
SMILESC#CCOc1c(Cl)cc(/C=C2\S/C(=N\C(=O)c3ccccc3C)C(C(=O)OCC)=C2O)cc1OC
InChIInChI=1S/C26H22ClNO6S/c1-5-11-34-23-18(27)12-16(13-19(23)32-4)14-20-22(29)21(26(31)33-6-2)25(35-20)28-24(30)17-10-8-7-9-15(17)3/h1,7-10,12-14,29H,6,11H2,2-4H3/b20-14-,28-25-
InChIKeyQDKWEARBUMWIGD-ARIIHFJZSA-N
MW511.98 g/mol
LogP5.37
Rot. Bonds7

About ethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137170468) has the molecular formula C26H22ClNO6S and a molecular weight of 511.98 g/mol. Its IUPAC name is ethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
PubChem CID137170468
Molecular FormulaC26H22ClNO6S
Molecular Weight511.98 g/mol
Exact Mass511.09
IUPAC Nameethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
SMILESC#CCOc1c(Cl)cc(/C=C2\S/C(=N\C(=O)c3ccccc3C)C(C(=O)OCC)=C2O)cc1OC
InChIInChI=1S/C26H22ClNO6S/c1-5-11-34-23-18(27)12-16(13-19(23)32-4)14-20-22(29)21(26(31)33-6-2)25(35-20)28-24(30)17-10-8-7-9-15(17)3/h1,7-10,12-14,29H,6,11H2,2-4H3/b20-14-,28-25-
InChIKeyQDKWEARBUMWIGD-ARIIHFJZSA-N
XLogP5.37
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.98
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)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-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170399
ethyl (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170962
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-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137171083
ethyl (5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170894
ethyl (5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137171021
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170775
ethyl (5Z)-2-benzoylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135402601
ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 135496573
ethyl (5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120918
ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170490
ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022863

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (CID 137170468) is ethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is C#CCOc1c(Cl)cc(/C=C2\S/C(=N\C(=O)c3ccccc3C)C(C(=O)OCC)=C2O)cc1OC.
What is the InChIKey of ethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The InChIKey is QDKWEARBUMWIGD-ARIIHFJZSA-N. The full InChI is InChI=1S/C26H22ClNO6S/c1-5-11-34-23-18(27)12-16(13-19(23)32-4)14-20-22(29)21(26(31)33-6-2)25(35-20)28-24(30)17-10-8-7-9-15(17)3/h1,7-10,12-14,29H,6,11H2,2-4H3/b20-14-,28-25-.
What are the key properties of ethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
ethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 511.98 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137170468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).