ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate

C22H25NO6S — CID 137085810

IUPACethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESC=CCOc1ccc(/C=C2\S/C(=N\C(=O)CCC)C(C(=O)OCC)=C2O)cc1OC
InChIInChI=1S/C22H25NO6S/c1-5-8-18(24)23-21-19(22(26)28-7-3)20(25)17(30-21)13-14-9-10-15(29-11-6-2)16(12-14)27-4/h6,9-10,12-13,25H,2,5,7-8,11H2,1,3-4H3/b17-13-,23-21-
InChIKeyKBLMQLBCMAQPIS-BTDREENWSA-N
MW431.51 g/mol
LogP4.45
Rot. Bonds9

About ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate

ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 137085810) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID137085810
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Nameethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESC=CCOc1ccc(/C=C2\S/C(=N\C(=O)CCC)C(C(=O)OCC)=C2O)cc1OC
InChIInChI=1S/C22H25NO6S/c1-5-8-18(24)23-21-19(22(26)28-7-3)20(25)17(30-21)13-14-9-10-15(29-11-6-2)16(12-14)27-4/h6,9-10,12-13,25H,2,5,7-8,11H2,1,3-4H3/b17-13-,23-21-
InChIKeyKBLMQLBCMAQPIS-BTDREENWSA-N
XLogP4.45
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-butanoylimino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137027343
ethyl (5Z)-2-butanoylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137086086
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137086054
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135514945
2-[4-[(Z)-(5-butanoylimino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 137027287
ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate
CID 137085565
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 137026960
ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027057
ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135708670
ethyl (5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137171021
ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085524
ethyl (5Z)-2-benzoylimino-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170541

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate (CID 137085810) is ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate is C=CCOc1ccc(/C=C2\S/C(=N\C(=O)CCC)C(C(=O)OCC)=C2O)cc1OC.
What is the InChIKey of ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is KBLMQLBCMAQPIS-BTDREENWSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-5-8-18(24)23-21-19(22(26)28-7-3)20(25)17(30-21)13-14-9-10-15(29-11-6-2)16(12-14)27-4/h6,9-10,12-13,25H,2,5,7-8,11H2,1,3-4H3/b17-13-,23-21-.
What are the key properties of ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate?
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 137085810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).