bis((E)-but-2-enedioic acid);1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine

C31H34ClFN2O10S — CID 6446774

About bis((E)-but-2-enedioic acid);1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine

bis((E)-but-2-enedioic acid);1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine (PubChem CID 6446774) has the molecular formula C31H34ClFN2O10S and a molecular weight of 681.14 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine.

Molecular Properties

• Compound Name: bis((E)-but-2-enedioic acid);1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
• PubChem CID: 6446774
• Molecular Formula: C31H34ClFN2O10S
• Molecular Weight: 681.14 g/mol
• Exact Mass: 680.16
• IUPAC Name: bis((E)-but-2-enedioic acid);1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
• SMILES: Fc1ccc2c(c1)Sc1ccc(Cl)cc1C(N1CCN(CCC3OCCO3)CC1)C2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C23H26ClFN2O2S.2C4H4O4/c24-17-2-4-21-19(14-17)20(13-16-1-3-18(25)15-22(16)30-21)27-9-7-26(8-10-27)6-5-23-28-11-12-29-23;2*5-3(6)1-2-4(7)8/h1-4,14-15,20,23H,5-13H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
• InChIKey: HEUPBMSFVVAPAP-LVEZLNDCSA-N
• XLogP: 4.03
• TPSA: 174.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.14
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine?

The IUPAC name of bis((E)-but-2-enedioic acid);1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine (CID 6446774) is bis((E)-but-2-enedioic acid);1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine.

What is the SMILES notation for bis((E)-but-2-enedioic acid);1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine?

The canonical SMILES for bis((E)-but-2-enedioic acid);1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine is Fc1ccc2c(c1)Sc1ccc(Cl)cc1C(N1CCN(CCC3OCCO3)CC1)C2.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.

What is the InChIKey of bis((E)-but-2-enedioic acid);1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine?

The InChIKey is HEUPBMSFVVAPAP-LVEZLNDCSA-N. The full InChI is InChI=1S/C23H26ClFN2O2S.2C4H4O4/c24-17-2-4-21-19(14-17)20(13-16-1-3-18(25)15-22(16)30-21)27-9-7-26(8-10-27)6-5-23-28-11-12-29-23;2*5-3(6)1-2-4(7)8/h1-4,14-15,20,23H,5-13H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.

What are the key properties of bis((E)-but-2-enedioic acid);1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine?

bis((E)-but-2-enedioic acid);1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine has a molecular weight of 681.14 g/mol, XLogP of 4.03, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis((E)-but-2-enedioic acid);1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine is sourced from PubChem (CID 6446774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).