bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol

C31H35ClN2O9S — CID 13295999

About bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol

bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol (PubChem CID 13295999) has the molecular formula C31H35ClN2O9S and a molecular weight of 647.15 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol
• PubChem CID: 13295999
• Molecular Formula: C31H35ClN2O9S
• Molecular Weight: 647.15 g/mol
• Exact Mass: 646.18
• IUPAC Name: bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol
• SMILES: O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OCCN1CCN(CC/C=C2\c3ccccc3CSc3ccc(Cl)cc32)CC1
• InChI: InChI=1S/C23H27ClN2OS.2C4H4O4/c24-19-7-8-23-22(16-19)21(20-5-2-1-4-18(20)17-28-23)6-3-9-25-10-12-26(13-11-25)14-15-27;2*5-3(6)1-2-4(7)8/h1-2,4-8,16,27H,3,9-15,17H2;2*1-2H,(H,5,6)(H,7,8)/b21-6+;2*2-1-
• InChIKey: VZEBNVGZOAJPRG-BJCGZMABSA-N
• XLogP: 3.80
• TPSA: 175.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.15
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	5
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);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol?

The IUPAC name of bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol (CID 13295999) is bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol.

What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol?

The canonical SMILES for bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol is O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OCCN1CCN(CC/C=C2\c3ccccc3CSc3ccc(Cl)cc32)CC1.

What is the InChIKey of bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol?

The InChIKey is VZEBNVGZOAJPRG-BJCGZMABSA-N. The full InChI is InChI=1S/C23H27ClN2OS.2C4H4O4/c24-19-7-8-23-22(16-19)21(20-5-2-1-4-18(20)17-28-23)6-3-9-25-10-12-26(13-11-25)14-15-27;2*5-3(6)1-2-4(7)8/h1-2,4-8,16,27H,3,9-15,17H2;2*1-2H,(H,5,6)(H,7,8)/b21-6+;2*2-1-.

What are the key properties of bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol?

bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol has a molecular weight of 647.15 g/mol, XLogP of 3.80, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 13295999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).