methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate

C20H17NO4S — CID 135533511

IUPACmethyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc(OC)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C20H17NO4S/c1-24-15-10-8-13(9-11-15)12-16-18(22)17(20(23)25-2)19(26-16)21-14-6-4-3-5-7-14/h3-12,22H,1-2H3/b16-12?,21-19-
InChIKeyYGXABGZIMOWPOB-OIDXGIRASA-N
MW367.43 g/mol
LogP4.50
Rot. Bonds4

About methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate

methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (PubChem CID 135533511) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
PubChem CID135533511
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Namemethyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc(OC)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C20H17NO4S/c1-24-15-10-8-13(9-11-15)12-16-18(22)17(20(23)25-2)19(26-16)21-14-6-4-3-5-7-14/h3-12,22H,1-2H3/b16-12?,21-19-
InChIKeyYGXABGZIMOWPOB-OIDXGIRASA-N
XLogP4.50
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.50
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

methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940091
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135495531
methyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135495021
methyl (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135446203
ethyl 2-(4-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135420281
ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135478950
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135478951
ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135464977
methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 146160793
ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135438945
ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135940335

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (CID 135533511) is methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is COC(=O)C1=C(O)C(=Cc2ccc(OC)cc2)S/C1=N\c1ccccc1.
What is the InChIKey of methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The InChIKey is YGXABGZIMOWPOB-OIDXGIRASA-N. The full InChI is InChI=1S/C20H17NO4S/c1-24-15-10-8-13(9-11-15)12-16-18(22)17(20(23)25-2)19(26-16)21-14-6-4-3-5-7-14/h3-12,22H,1-2H3/b16-12?,21-19-.
What are the key properties of methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 135533511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).