N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid

C29H35N3O5S — CID 171150783

About N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid

N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid (PubChem CID 171150783) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid.

Molecular Properties

• Compound Name: N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid
• PubChem CID: 171150783
• Molecular Formula: C29H35N3O5S
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.23
• IUPAC Name: N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid
• SMILES: CN1CCN(CC(=O)N(C)CCC=C2c3ccccc3CSc3ccccc32)CC1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C25H31N3OS.C4H4O4/c1-26-14-16-28(17-15-26)18-25(29)27(2)13-7-11-22-21-9-4-3-8-20(21)19-30-24-12-6-5-10-23(22)24;5-3(6)1-2-4(7)8/h3-6,8-12H,7,13-19H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: WEGFDRKAJHUFNL-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid?

The IUPAC name of N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid (CID 171150783) is N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid.

What is the SMILES notation for N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid?

The canonical SMILES for N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid is CN1CCN(CC(=O)N(C)CCC=C2c3ccccc3CSc3ccccc32)CC1.O=C(O)C=CC(=O)O.

What is the InChIKey of N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid?

The InChIKey is WEGFDRKAJHUFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS.C4H4O4/c1-26-14-16-28(17-15-26)18-25(29)27(2)13-7-11-22-21-9-4-3-8-20(21)19-30-24-12-6-5-10-23(22)24;5-3(6)1-2-4(7)8/h3-6,8-12H,7,13-19H2,1-2H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid?

N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid has a molecular weight of 537.68 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;but-2-enedioic acid is sourced from PubChem (CID 171150783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).