bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

C28H31ClN2O9S — CID 20840583

About bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 20840583) has the molecular formula C28H31ClN2O9S and a molecular weight of 607.08 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

• Compound Name: bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
• PubChem CID: 20840583
• Molecular Formula: C28H31ClN2O9S
• Molecular Weight: 607.08 g/mol
• Exact Mass: 606.14
• IUPAC Name: bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
• SMILES: COc1cc2c(cc1Cl)C(N1CCN(C)CC1)Cc1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C20H23ClN2OS.2C4H4O4/c1-22-7-9-23(10-8-22)17-11-14-5-3-4-6-19(14)25-20-13-18(24-2)16(21)12-15(17)20;2*5-3(6)1-2-4(7)8/h3-6,12-13,17H,7-11H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
• InChIKey: IQLPLUQYKQVJRL-SPIKMXEPSA-N
• XLogP: 3.77
• TPSA: 164.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.08
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?

The IUPAC name of bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 20840583) is bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

What is the SMILES notation for bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?

The canonical SMILES for bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is COc1cc2c(cc1Cl)C(N1CCN(C)CC1)Cc1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.

What is the InChIKey of bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?

The InChIKey is IQLPLUQYKQVJRL-SPIKMXEPSA-N. The full InChI is InChI=1S/C20H23ClN2OS.2C4H4O4/c1-22-7-9-23(10-8-22)17-11-14-5-3-4-6-19(14)25-20-13-18(24-2)16(21)12-15(17)20;2*5-3(6)1-2-4(7)8/h3-6,12-13,17H,7-11H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.

What are the key properties of bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?

bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 607.08 g/mol, XLogP of 3.77, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 20840583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).