ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate

C24H25NO5S — CID 137085995

IUPACethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2c(OCC)ccc3ccccc23)C(O)=C1C(=O)OCC
InChIInChI=1S/C24H25NO5S/c1-4-9-20(26)25-23-21(24(28)30-6-3)22(27)19(31-23)14-17-16-11-8-7-10-15(16)12-13-18(17)29-5-2/h7-8,10-14,27H,4-6,9H2,1-3H3/b19-14-,25-23-
InChIKeyJAHQYXZGSBQJAT-LKTFVCNLSA-N
MW439.53 g/mol
LogP5.43
Rot. Bonds7

About ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137085995) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID137085995
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Nameethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2c(OCC)ccc3ccccc23)C(O)=C1C(=O)OCC
InChIInChI=1S/C24H25NO5S/c1-4-9-20(26)25-23-21(24(28)30-6-3)22(27)19(31-23)14-17-16-11-8-7-10-15(16)12-13-18(17)29-5-2/h7-8,10-14,27H,4-6,9H2,1-3H3/b19-14-,25-23-
InChIKeyJAHQYXZGSBQJAT-LKTFVCNLSA-N
XLogP5.43
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-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-[(5-bromo-2-ethoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137027124
ethyl (5Z)-2-butanoylimino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate
CID 137027181
ethyl (5Z)-2-butanoylimino-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137085841
ethyl (5Z)-2-butanoylimino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137027343
2-[4-[(Z)-(5-butanoylimino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 137027287
ethyl (5Z)-4-hydroxy-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 137121010
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137086054
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137085810
ethyl (5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085683
ethyl (5Z)-2-butanoylimino-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137086139
ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027455
ethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137027410

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate (CID 137085995) is ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate is CCCC(=O)/N=C1\S/C(=C\c2c(OCC)ccc3ccccc23)C(O)=C1C(=O)OCC.
What is the InChIKey of ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is JAHQYXZGSBQJAT-LKTFVCNLSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-4-9-20(26)25-23-21(24(28)30-6-3)22(27)19(31-23)14-17-16-11-8-7-10-15(16)12-13-18(17)29-5-2/h7-8,10-14,27H,4-6,9H2,1-3H3/b19-14-,25-23-.
What are the key properties of ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 439.53 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-butanoylimino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137085995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).