methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate

C22H21NO6S — CID 171136374

About methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate

methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 171136374) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate
• PubChem CID: 171136374
• Molecular Formula: C22H21NO6S
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.11
• IUPAC Name: methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate
• SMILES: COC(=O)C1=C(O)C(=Cc2ccc(C)cc2O)S/C1=N\c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C22H21NO6S/c1-12-5-6-13(15(24)9-12)10-18-20(25)19(22(26)29-4)21(30-18)23-14-7-8-16(27-2)17(11-14)28-3/h5-11,24-25H,1-4H3/b18-10?,23-21-
• InChIKey: WHVYQJCNOHFIDJ-KJVNXIICSA-N
• XLogP: 4.52
• TPSA: 97.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate?

The IUPAC name of methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate (CID 171136374) is methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate is COC(=O)C1=C(O)C(=Cc2ccc(C)cc2O)S/C1=N\c1ccc(OC)c(OC)c1.

What is the InChIKey of methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate?

The InChIKey is WHVYQJCNOHFIDJ-KJVNXIICSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-12-5-6-13(15(24)9-12)10-18-20(25)19(22(26)29-4)21(30-18)23-14-7-8-16(27-2)17(11-14)28-3/h5-11,24-25H,1-4H3/b18-10?,23-21-.

What are the key properties of methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate?

methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 171136374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).