ethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate

C26H24N2O3S — CID 135420258

IUPACethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(N(C)C)cc2)S/C1=N\c1cccc2ccccc12
InChIInChI=1S/C26H24N2O3S/c1-4-31-26(30)23-24(29)22(16-17-12-14-19(15-13-17)28(2)3)32-25(23)27-21-11-7-9-18-8-5-6-10-20(18)21/h5-16,29H,4H2,1-3H3/b22-16?,27-25-
InChIKeyQXLTUSUOXADNJP-HDBDFWNXSA-N
MW444.56 g/mol
LogP6.10
Rot. Bonds5

About ethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate

ethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate (PubChem CID 135420258) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is ethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate
PubChem CID135420258
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Nameethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccc(N(C)C)cc2)S/C1=N\c1cccc2ccccc12
InChIInChI=1S/C26H24N2O3S/c1-4-31-26(30)23-24(29)22(16-17-12-14-19(15-13-17)28(2)3)32-25(23)27-21-11-7-9-18-8-5-6-10-20(18)21/h5-16,29H,4H2,1-3H3/b22-16?,27-25-
InChIKeyQXLTUSUOXADNJP-HDBDFWNXSA-N
XLogP6.10
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-chlorophenyl)imino-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136294
methyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136222
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136098
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136105
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-(2-methylphenyl)iminothiophene-3-carboxylate
CID 135940237
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135493061
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135478951
ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135478950
ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135456928
ethyl (5Z)-2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135643561

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate?
The IUPAC name of ethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate (CID 135420258) is ethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccc(N(C)C)cc2)S/C1=N\c1cccc2ccccc12.
What is the InChIKey of ethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate?
The InChIKey is QXLTUSUOXADNJP-HDBDFWNXSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-4-31-26(30)23-24(29)22(16-17-12-14-19(15-13-17)28(2)3)32-25(23)27-21-11-7-9-18-8-5-6-10-20(18)21/h5-16,29H,4H2,1-3H3/b22-16?,27-25-.
What are the key properties of ethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate?
ethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate has a molecular weight of 444.56 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate is sourced from PubChem (CID 135420258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).