(Z)-but-2-enedioic acid;4-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]morpholine

C27H33N3O5S — CID 163332582

About (Z)-but-2-enedioic acid;4-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]morpholine

(Z)-but-2-enedioic acid;4-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]morpholine (PubChem CID 163332582) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]morpholine.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;4-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]morpholine
• PubChem CID: 163332582
• Molecular Formula: C27H33N3O5S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.21
• IUPAC Name: (Z)-but-2-enedioic acid;4-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]morpholine
• SMILES: CN1CCN(C2Cc3ccccc3Sc3ccc(N4CCOCC4)cc32)CC1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C23H29N3OS.C4H4O4/c1-24-8-10-26(11-9-24)21-16-18-4-2-3-5-22(18)28-23-7-6-19(17-20(21)23)25-12-14-27-15-13-25;5-3(6)1-2-4(7)8/h2-7,17,21H,8-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: DTEZVNPKECXPJC-BTJKTKAUSA-N
• XLogP: 3.23
• TPSA: 93.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-but-2-enedioic acid;4-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]morpholine (CID 163332582) is (Z)-but-2-enedioic acid;4-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]morpholine.

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

The canonical SMILES for (Z)-but-2-enedioic acid;4-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]morpholine is CN1CCN(C2Cc3ccccc3Sc3ccc(N4CCOCC4)cc32)CC1.O=C(O)/C=C\C(=O)O.

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

The InChIKey is DTEZVNPKECXPJC-BTJKTKAUSA-N. The full InChI is InChI=1S/C23H29N3OS.C4H4O4/c1-24-8-10-26(11-9-24)21-16-18-4-2-3-5-22(18)28-23-7-6-19(17-20(21)23)25-12-14-27-15-13-25;5-3(6)1-2-4(7)8/h2-7,17,21H,8-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.

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

(Z)-but-2-enedioic acid;4-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]morpholine has a molecular weight of 511.64 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;4-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]morpholine is sourced from PubChem (CID 163332582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).