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

C24H24ClF3N2O4S — CID 6446492

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

(E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine (PubChem CID 6446492) has the molecular formula C24H24ClF3N2O4S and a molecular weight of 528.98 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
• PubChem CID: 6446492
• Molecular Formula: C24H24ClF3N2O4S
• Molecular Weight: 528.98 g/mol
• Exact Mass: 528.11
• IUPAC Name: (E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
• SMILES: CN1CCN(C2Cc3ccccc3Sc3cc(C(F)(F)F)c(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C20H20ClF3N2S.C4H4O4/c1-25-6-8-26(9-7-25)17-10-13-4-2-3-5-18(13)27-19-12-15(20(22,23)24)16(21)11-14(17)19;5-3(6)1-2-4(7)8/h2-5,11-12,17H,6-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: WZODBIOMTBDSFC-WLHGVMLRSA-N
• XLogP: 5.07
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.98
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine (CID 6446492) is (E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine.

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

The canonical SMILES for (E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine is CN1CCN(C2Cc3ccccc3Sc3cc(C(F)(F)F)c(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O.

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

The InChIKey is WZODBIOMTBDSFC-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H20ClF3N2S.C4H4O4/c1-25-6-8-26(9-7-25)17-10-13-4-2-3-5-18(13)27-19-12-15(20(22,23)24)16(21)11-14(17)19;5-3(6)1-2-4(7)8/h2-5,11-12,17H,6-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.

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

(E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine has a molecular weight of 528.98 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine is sourced from PubChem (CID 6446492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).