2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-2-yl]but-2-enedioic acid

C25H23N3O5S — CID 91164760

About 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-2-yl]but-2-enedioic acid

2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-2-yl]but-2-enedioic acid (PubChem CID 91164760) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-2-yl]but-2-enedioic acid.

Molecular Properties

• Compound Name: 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-2-yl]but-2-enedioic acid
• PubChem CID: 91164760
• Molecular Formula: C25H23N3O5S
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.14
• IUPAC Name: 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-2-yl]but-2-enedioic acid
• SMILES: Cc1ccc2c(c1)Oc1sc3ccc(C(=CC(=O)O)C(=O)O)cc3c1C(N1CCN(C)CC1)=N2
• InChI: InChI=1S/C25H23N3O5S/c1-14-3-5-18-19(11-14)33-25-22(23(26-18)28-9-7-27(2)8-10-28)17-12-15(4-6-20(17)34-25)16(24(31)32)13-21(29)30/h3-6,11-13H,7-10H2,1-2H3,(H,29,30)(H,31,32)
• InChIKey: BLUAVBUWQVCGND-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 102.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-2-yl]but-2-enedioic acid?

The IUPAC name of 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-2-yl]but-2-enedioic acid (CID 91164760) is 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-2-yl]but-2-enedioic acid.

What is the SMILES notation for 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-2-yl]but-2-enedioic acid?

The canonical SMILES for 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-2-yl]but-2-enedioic acid is Cc1ccc2c(c1)Oc1sc3ccc(C(=CC(=O)O)C(=O)O)cc3c1C(N1CCN(C)CC1)=N2.

What is the InChIKey of 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-2-yl]but-2-enedioic acid?

The InChIKey is BLUAVBUWQVCGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-14-3-5-18-19(11-14)33-25-22(23(26-18)28-9-7-27(2)8-10-28)17-12-15(4-6-20(17)34-25)16(24(31)32)13-21(29)30/h3-6,11-13H,7-10H2,1-2H3,(H,29,30)(H,31,32).

What are the key properties of 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-2-yl]but-2-enedioic acid?

2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-2-yl]but-2-enedioic acid has a molecular weight of 477.54 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-methyl-12-(4-methylpiperazin-1-yl)-[1]benzothiolo[2,3-b][1,5]benzoxazepin-2-yl]but-2-enedioic acid is sourced from PubChem (CID 91164760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).