ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate

C20H18N2O3S — CID 135453561

IUPACethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccnc2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C20H18N2O3S/c1-3-25-20(24)17-18(23)16(11-14-5-4-10-21-12-14)26-19(17)22-15-8-6-13(2)7-9-15/h4-12,23H,3H2,1-2H3/b16-11?,22-19-
InChIKeyDWAJMIRFDDBMLR-CMXVFSGJSA-N
MW366.44 g/mol
LogP4.58
Rot. Bonds4

About ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate

ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate (PubChem CID 135453561) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
PubChem CID135453561
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Nameethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccnc2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C20H18N2O3S/c1-3-25-20(24)17-18(23)16(11-14-5-4-10-21-12-14)26-19(17)22-15-8-6-13(2)7-9-15/h4-12,23H,3H2,1-2H3/b16-11?,22-19-
InChIKeyDWAJMIRFDDBMLR-CMXVFSGJSA-N
XLogP4.58
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
CID 135445854
ethyl (5Z)-4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
CID 135546041
ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
CID 135530385
ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate
CID 135675070
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate
CID 135447285
ethyl (5E)-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940221
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136038
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135493061
ethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-nitrophenyl)methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 136650218
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 171136320
ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135435532
ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
CID 135697741

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate (CID 135453561) is ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2cccnc2)S/C1=N\c1ccc(C)cc1.
What is the InChIKey of ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate?
The InChIKey is DWAJMIRFDDBMLR-CMXVFSGJSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-3-25-20(24)17-18(23)16(11-14-5-4-10-21-12-14)26-19(17)22-15-8-6-13(2)7-9-15/h4-12,23H,3H2,1-2H3/b16-11?,22-19-.
What are the key properties of ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate?
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate is sourced from PubChem (CID 135453561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).