methyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate

C22H22N2O4S — CID 171136222

IUPACmethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc(N(C)C)cc2)S/C1=N\c1ccccc1OC
InChIInChI=1S/C22H22N2O4S/c1-24(2)15-11-9-14(10-12-15)13-18-20(25)19(22(26)28-4)21(29-18)23-16-7-5-6-8-17(16)27-3/h5-13,25H,1-4H3/b18-13?,23-21-
InChIKeyABGUQYVIOKUJON-DGBSIKRBSA-N
MW410.50 g/mol
LogP4.56
Rot. Bonds5

About methyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate

methyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate (PubChem CID 171136222) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
PubChem CID171136222
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Namemethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc(N(C)C)cc2)S/C1=N\c1ccccc1OC
InChIInChI=1S/C22H22N2O4S/c1-24(2)15-11-9-14(10-12-15)13-18-20(25)19(22(26)28-4)21(29-18)23-16-7-5-6-8-17(16)27-3/h5-13,25H,1-4H3/b18-13?,23-21-
InChIKeyABGUQYVIOKUJON-DGBSIKRBSA-N
XLogP4.56
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136048
methyl 4-hydroxy-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136225
methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135939951
ethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate
CID 135420258
methyl 4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136213
methyl 4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)iminothiophene-3-carboxylate
CID 171136350
methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135533511
methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135939952
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136096
methyl 5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate
CID 135416719
ethyl 2-(2-chlorophenyl)imino-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136294
methyl 4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136227

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate?
The IUPAC name of methyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate (CID 171136222) is methyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate is COC(=O)C1=C(O)C(=Cc2ccc(N(C)C)cc2)S/C1=N\c1ccccc1OC.
What is the InChIKey of methyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate?
The InChIKey is ABGUQYVIOKUJON-DGBSIKRBSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-24(2)15-11-9-14(10-12-15)13-18-20(25)19(22(26)28-4)21(29-18)23-16-7-5-6-8-17(16)27-3/h5-13,25H,1-4H3/b18-13?,23-21-.
What are the key properties of methyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate?
methyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-(2-methoxyphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 171136222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).