4-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)-N,6-diphenylthieno[2,3-b]pyridine-2-carboxamide

C34H20BrN3O3S — CID 171108660

About 4-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)-N,6-diphenylthieno[2,3-b]pyridine-2-carboxamide

4-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)-N,6-diphenylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 171108660) has the molecular formula C34H20BrN3O3S and a molecular weight of 630.52 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)-N,6-diphenylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)-N,6-diphenylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 171108660
• Molecular Formula: C34H20BrN3O3S
• Molecular Weight: 630.52 g/mol
• Exact Mass: 629.04
• IUPAC Name: 4-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)-N,6-diphenylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: O=C(Nc1ccccc1)c1sc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)c2c1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C34H20BrN3O3S/c35-22-17-15-20(16-18-22)26-19-27(21-9-3-1-4-10-21)37-32-28(26)29(30(42-32)31(39)36-23-11-5-2-6-12-23)38-33(40)24-13-7-8-14-25(24)34(38)41/h1-19H,(H,36,39)
• InChIKey: JWXQHTAOQIVRSD-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.52
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)-N,6-diphenylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 4-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)-N,6-diphenylthieno[2,3-b]pyridine-2-carboxamide (CID 171108660) is 4-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)-N,6-diphenylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 4-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)-N,6-diphenylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 4-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)-N,6-diphenylthieno[2,3-b]pyridine-2-carboxamide is O=C(Nc1ccccc1)c1sc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)c2c1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 4-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)-N,6-diphenylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is JWXQHTAOQIVRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20BrN3O3S/c35-22-17-15-20(16-18-22)26-19-27(21-9-3-1-4-10-21)37-32-28(26)29(30(42-32)31(39)36-23-11-5-2-6-12-23)38-33(40)24-13-7-8-14-25(24)34(38)41/h1-19H,(H,36,39).

What are the key properties of 4-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)-N,6-diphenylthieno[2,3-b]pyridine-2-carboxamide?

4-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)-N,6-diphenylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 630.52 g/mol, XLogP of 8.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)-N,6-diphenylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 171108660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).