ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

C34H29NO6S — CID 135496725

IUPACethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(OCc3cccc4ccccc34)c(OCC)c2)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C34H29NO6S/c1-3-39-28-19-22(17-18-27(28)41-21-25-15-10-14-23-11-8-9-16-26(23)25)20-29-31(36)30(34(38)40-4-2)33(42-29)35-32(37)24-12-6-5-7-13-24/h5-20,36H,3-4,21H2,1-2H3/b29-20?,35-33-
InChIKeyNHOFRXMKBNOEKS-CHUMVBLBSA-N
MW579.67 g/mol
LogP7.52
Rot. Bonds9

About ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 135496725) has the molecular formula C34H29NO6S and a molecular weight of 579.67 g/mol. Its IUPAC name is ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID135496725
Molecular FormulaC34H29NO6S
Molecular Weight579.67 g/mol
Exact Mass579.17
IUPAC Nameethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(OCc3cccc4ccccc34)c(OCC)c2)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C34H29NO6S/c1-3-39-28-19-22(17-18-27(28)41-21-25-15-10-14-23-11-8-9-16-26(23)25)20-29-31(36)30(34(38)40-4-2)33(42-29)35-32(37)24-12-6-5-7-13-24/h5-20,36H,3-4,21H2,1-2H3/b29-20?,35-33-
InChIKeyNHOFRXMKBNOEKS-CHUMVBLBSA-N
XLogP7.52
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate with MolForge

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Related Compounds

ethyl (5Z)-2-benzoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135521863
ethyl 2-benzoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135449676
ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022554
ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170522
ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate
CID 137022703
4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137022985
ethyl (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137023031
2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 137022879
ethyl (5Z)-2-benzoylimino-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170541
ethyl (5Z)-2-benzoylimino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170638
ethyl (5Z)-2-benzoylimino-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170939
ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027455

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 135496725) is ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccc(OCc3cccc4ccccc34)c(OCC)c2)S/C1=N\C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is NHOFRXMKBNOEKS-CHUMVBLBSA-N. The full InChI is InChI=1S/C34H29NO6S/c1-3-39-28-19-22(17-18-27(28)41-21-25-15-10-14-23-11-8-9-16-26(23)25)20-29-31(36)30(34(38)40-4-2)33(42-29)35-32(37)24-12-6-5-7-13-24/h5-20,36H,3-4,21H2,1-2H3/b29-20?,35-33-.
What are the key properties of ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 579.67 g/mol, XLogP of 7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135496725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).