(E)-but-2-enedioic acid;11-(4-methylpiperazin-1-yl)-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide

C23H26N2O6S — CID 6445149

IUPAC(E)-but-2-enedioic acid;11-(4-methylpiperazin-1-yl)-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide
SMILESCN1CCN(C2c3ccccc3CS(=O)(=O)c3ccccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22N2O2S.C4H4O4/c1-20-10-12-21(13-11-20)19-16-7-3-2-6-15(16)14-24(22,23)18-9-5-4-8-17(18)19;5-3(6)1-2-4(7)8/h2-9,19H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQOJKVEVLASIERB-WLHGVMLRSA-N
MW458.54 g/mol
LogP2.02
Rot. Bonds3

About (E)-but-2-enedioic acid;11-(4-methylpiperazin-1-yl)-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide

(E)-but-2-enedioic acid;11-(4-methylpiperazin-1-yl)-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide (PubChem CID 6445149) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;11-(4-methylpiperazin-1-yl)-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;11-(4-methylpiperazin-1-yl)-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide
PubChem CID6445149
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name(E)-but-2-enedioic acid;11-(4-methylpiperazin-1-yl)-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide
SMILESCN1CCN(C2c3ccccc3CS(=O)(=O)c3ccccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22N2O2S.C4H4O4/c1-20-10-12-21(13-11-20)19-16-7-3-2-6-15(16)14-24(22,23)18-9-5-4-8-17(18)19;5-3(6)1-2-4(7)8/h2-9,19H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQOJKVEVLASIERB-WLHGVMLRSA-N
XLogP2.02
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;11-(4-methylpiperazin-1-yl)-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide?
The IUPAC name of (E)-but-2-enedioic acid;11-(4-methylpiperazin-1-yl)-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide (CID 6445149) is (E)-but-2-enedioic acid;11-(4-methylpiperazin-1-yl)-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide.
What is the SMILES notation for (E)-but-2-enedioic acid;11-(4-methylpiperazin-1-yl)-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide?
The canonical SMILES for (E)-but-2-enedioic acid;11-(4-methylpiperazin-1-yl)-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide is CN1CCN(C2c3ccccc3CS(=O)(=O)c3ccccc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;11-(4-methylpiperazin-1-yl)-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide?
The InChIKey is QOJKVEVLASIERB-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H22N2O2S.C4H4O4/c1-20-10-12-21(13-11-20)19-16-7-3-2-6-15(16)14-24(22,23)18-9-5-4-8-17(18)19;5-3(6)1-2-4(7)8/h2-9,19H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;11-(4-methylpiperazin-1-yl)-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide?
(E)-but-2-enedioic acid;11-(4-methylpiperazin-1-yl)-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide has a molecular weight of 458.54 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;11-(4-methylpiperazin-1-yl)-6,11-dihydrobenzo[c][1]benzothiepine 5,5-dioxide is sourced from PubChem (CID 6445149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).