ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate

C22H22BrNO6S — CID 137026865

IUPACethyl (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESC#CCOc1c(Br)cc(/C=C2\S/C(=N\C(=O)CC)C(C(=O)OCC)=C2O)cc1OCC
InChIInChI=1S/C22H22BrNO6S/c1-5-9-30-20-14(23)10-13(11-15(20)28-7-3)12-16-19(26)18(22(27)29-8-4)21(31-16)24-17(25)6-2/h1,10-12,26H,6-9H2,2-4H3/b16-12-,24-21-
InChIKeyMQWOACPYZWFBPT-LQHOMPMXSA-N
MW508.39 g/mol
LogP4.66
Rot. Bonds8

About ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate

ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (PubChem CID 137026865) has the molecular formula C22H22BrNO6S and a molecular weight of 508.39 g/mol. Its IUPAC name is ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
PubChem CID137026865
Molecular FormulaC22H22BrNO6S
Molecular Weight508.39 g/mol
Exact Mass507.04
IUPAC Nameethyl (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESC#CCOc1c(Br)cc(/C=C2\S/C(=N\C(=O)CC)C(C(=O)OCC)=C2O)cc1OCC
InChIInChI=1S/C22H22BrNO6S/c1-5-9-30-20-14(23)10-13(11-15(20)28-7-3)12-16-19(26)18(22(27)29-8-4)21(31-16)24-17(25)6-2/h1,10-12,26H,6-9H2,2-4H3/b16-12-,24-21-
InChIKeyMQWOACPYZWFBPT-LQHOMPMXSA-N
XLogP4.66
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.39
LogP ≤ 54.66
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-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-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-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085515
ethyl (5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085811
ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027298
ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 135521851
ethyl (5Z)-2-benzoylimino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137137853
ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027458
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-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120817
ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170490
ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027234
ethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085683
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085604

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (CID 137026865) is ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is C#CCOc1c(Br)cc(/C=C2\S/C(=N\C(=O)CC)C(C(=O)OCC)=C2O)cc1OCC.
What is the InChIKey of ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The InChIKey is MQWOACPYZWFBPT-LQHOMPMXSA-N. The full InChI is InChI=1S/C22H22BrNO6S/c1-5-9-30-20-14(23)10-13(11-15(20)28-7-3)12-16-19(26)18(22(27)29-8-4)21(31-16)24-17(25)6-2/h1,10-12,26H,6-9H2,2-4H3/b16-12-,24-21-.
What are the key properties of ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate has a molecular weight of 508.39 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is sourced from PubChem (CID 137026865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).