3-amino-4-(3,4-dihydroxyphenyl)-6-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

C29H25N3O6S — CID 177381506

About 3-amino-4-(3,4-dihydroxyphenyl)-6-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-4-(3,4-dihydroxyphenyl)-6-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 177381506) has the molecular formula C29H25N3O6S and a molecular weight of 543.60 g/mol. Its IUPAC name is 3-amino-4-(3,4-dihydroxyphenyl)-6-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-4-(3,4-dihydroxyphenyl)-6-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 177381506
• Molecular Formula: C29H25N3O6S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.15
• IUPAC Name: 3-amino-4-(3,4-dihydroxyphenyl)-6-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: COc1ccc(NC(=O)c2sc3nc(-c4ccc(OC)c(OC)c4)cc(-c4ccc(O)c(O)c4)c3c2N)cc1
• InChI: InChI=1S/C29H25N3O6S/c1-36-18-8-6-17(7-9-18)31-28(35)27-26(30)25-19(15-4-10-21(33)22(34)12-15)14-20(32-29(25)39-27)16-5-11-23(37-2)24(13-16)38-3/h4-14,33-34H,30H2,1-3H3,(H,31,35)
• InChIKey: VAJLFKLQMSBMBP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 136.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,4-dihydroxyphenyl)-6-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-4-(3,4-dihydroxyphenyl)-6-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 177381506) is 3-amino-4-(3,4-dihydroxyphenyl)-6-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-4-(3,4-dihydroxyphenyl)-6-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-4-(3,4-dihydroxyphenyl)-6-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide is COc1ccc(NC(=O)c2sc3nc(-c4ccc(OC)c(OC)c4)cc(-c4ccc(O)c(O)c4)c3c2N)cc1.

What is the InChIKey of 3-amino-4-(3,4-dihydroxyphenyl)-6-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is VAJLFKLQMSBMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6S/c1-36-18-8-6-17(7-9-18)31-28(35)27-26(30)25-19(15-4-10-21(33)22(34)12-15)14-20(32-29(25)39-27)16-5-11-23(37-2)24(13-16)38-3/h4-14,33-34H,30H2,1-3H3,(H,31,35).

What are the key properties of 3-amino-4-(3,4-dihydroxyphenyl)-6-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?

3-amino-4-(3,4-dihydroxyphenyl)-6-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 543.60 g/mol, XLogP of 5.90, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-(3,4-dihydroxyphenyl)-6-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 177381506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).