4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione

C21H15BrN4O4S2 — CID 10075709

About 4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione

4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione (PubChem CID 10075709) has the molecular formula C21H15BrN4O4S2 and a molecular weight of 531.41 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione.

Molecular Properties

• Compound Name: 4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione
• PubChem CID: 10075709
• Molecular Formula: C21H15BrN4O4S2
• Molecular Weight: 531.41 g/mol
• Exact Mass: 529.97
• IUPAC Name: 4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione
• SMILES: O=C1c2sccc2N(NCc2cccc(Br)c2)C(=O)C1C1=NS(=O)(=O)c2ccccc2N1
• InChI: InChI=1S/C21H15BrN4O4S2/c22-13-5-3-4-12(10-13)11-23-26-15-8-9-31-19(15)18(27)17(21(26)28)20-24-14-6-1-2-7-16(14)32(29,30)25-20/h1-10,17,23H,11H2,(H,24,25)
• InChIKey: CEGAFDSHTIKRJA-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 107.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.41
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione?

The IUPAC name of 4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione (CID 10075709) is 4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione.

What is the SMILES notation for 4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione?

The canonical SMILES for 4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione is O=C1c2sccc2N(NCc2cccc(Br)c2)C(=O)C1C1=NS(=O)(=O)c2ccccc2N1.

What is the InChIKey of 4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione?

The InChIKey is CEGAFDSHTIKRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4O4S2/c22-13-5-3-4-12(10-13)11-23-26-15-8-9-31-19(15)18(27)17(21(26)28)20-24-14-6-1-2-7-16(14)32(29,30)25-20/h1-10,17,23H,11H2,(H,24,25).

What are the key properties of 4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione?

4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione has a molecular weight of 531.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione is sourced from PubChem (CID 10075709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).