ethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

C22H25NO7S — CID 137085841

IUPACethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2ccccc2OCC(=O)OCC)C(O)=C1C(=O)OCC
InChIInChI=1S/C22H25NO7S/c1-4-9-17(24)23-21-19(22(27)29-6-3)20(26)16(31-21)12-14-10-7-8-11-15(14)30-13-18(25)28-5-2/h7-8,10-12,26H,4-6,9,13H2,1-3H3/b16-12-,23-21-
InChIKeySHNTXKCBUKKERB-YTSZEBEYSA-N
MW447.51 g/mol
LogP3.82
Rot. Bonds9

About ethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137085841) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is ethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID137085841
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Nameethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2ccccc2OCC(=O)OCC)C(O)=C1C(=O)OCC
InChIInChI=1S/C22H25NO7S/c1-4-9-17(24)23-21-19(22(27)29-6-3)20(26)16(31-21)12-14-10-7-8-11-15(14)30-13-18(25)28-5-2/h7-8,10-12,26H,4-6,9,13H2,1-3H3/b16-12-,23-21-
InChIKeySHNTXKCBUKKERB-YTSZEBEYSA-N
XLogP3.82
TPSA111.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-propanoyliminothiophene-3-carboxylate
CID 137085779
ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170398
ethyl (5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137027124
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 137026960
ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137085995
ethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate
CID 137027181
2-[4-[(Z)-(5-butanoylimino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 137027287
ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022856
ethyl (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027164
ethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085683
2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135494652
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137086054

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137085841) is ethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is CCCC(=O)/N=C1\S/C(=C\c2ccccc2OCC(=O)OCC)C(O)=C1C(=O)OCC.
What is the InChIKey of ethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is SHNTXKCBUKKERB-YTSZEBEYSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-4-9-17(24)23-21-19(22(27)29-6-3)20(26)16(31-21)12-14-10-7-8-11-15(14)30-13-18(25)28-5-2/h7-8,10-12,26H,4-6,9,13H2,1-3H3/b16-12-,23-21-.
What are the key properties of ethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137085841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).