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

C20H18N2O4S — CID 135546041

IUPACethyl (5Z)-4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cccnc2)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C20H18N2O4S/c1-3-26-20(24)17-18(23)16(11-13-5-4-10-21-12-13)27-19(17)22-14-6-8-15(25-2)9-7-14/h4-12,23H,3H2,1-2H3/b16-11-,22-19-
InChIKeyXLHCOLHRMLRECD-FNYIDTNGSA-N
MW382.44 g/mol
LogP4.28
Rot. Bonds5

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

ethyl (5Z)-4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate (PubChem CID 135546041) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
PubChem CID135546041
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Nameethyl (5Z)-4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cccnc2)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C20H18N2O4S/c1-3-26-20(24)17-18(23)16(11-13-5-4-10-21-12-13)27-19(17)22-14-6-8-15(25-2)9-7-14/h4-12,23H,3H2,1-2H3/b16-11-,22-19-
InChIKeyXLHCOLHRMLRECD-FNYIDTNGSA-N
XLogP4.28
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
CID 135453561
ethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135465330
ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135470640
ethyl 2-(4-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135420281
ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135464977
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135447652
ethyl 4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135460041
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135451751
ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135438945
ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
CID 135530385
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate (CID 135546041) is ethyl (5Z)-4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cccnc2)S/C1=N\c1ccc(OC)cc1.
What is the InChIKey of ethyl (5Z)-4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate?
The InChIKey is XLHCOLHRMLRECD-FNYIDTNGSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-3-26-20(24)17-18(23)16(11-13-5-4-10-21-12-13)27-19(17)22-14-6-8-15(25-2)9-7-14/h4-12,23H,3H2,1-2H3/b16-11-,22-19-.
What are the key properties of ethyl (5Z)-4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-2-(4-methoxyphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate is sourced from PubChem (CID 135546041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).