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

C23H26N2O5S — CID 6444761

IUPAC(E)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
SMILESCN1CCN(C2Cc3ccccc3S(=O)c3ccccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22N2OS.C4H4O4/c1-20-10-12-21(13-11-20)17-14-15-6-2-4-8-18(15)23(22)19-9-5-3-7-16(17)19;5-3(6)1-2-4(7)8/h2-9,17H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLRBRDKJDQNQZMK-WLHGVMLRSA-N
MW442.54 g/mol
LogP2.41
Rot. Bonds3

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

(E)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide (PubChem CID 6444761) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
PubChem CID6444761
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name(E)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
SMILESCN1CCN(C2Cc3ccccc3S(=O)c3ccccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22N2OS.C4H4O4/c1-20-10-12-21(13-11-20)17-14-15-6-2-4-8-18(15)23(22)19-9-5-3-7-16(17)19;5-3(6)1-2-4(7)8/h2-9,17H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLRBRDKJDQNQZMK-WLHGVMLRSA-N
XLogP2.41
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'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;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide?
The IUPAC name of (E)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide (CID 6444761) is (E)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide.
What is the SMILES notation for (E)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide?
The canonical SMILES for (E)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide is CN1CCN(C2Cc3ccccc3S(=O)c3ccccc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide?
The InChIKey is LRBRDKJDQNQZMK-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H22N2OS.C4H4O4/c1-20-10-12-21(13-11-20)17-14-15-6-2-4-8-18(15)23(22)19-9-5-3-7-16(17)19;5-3(6)1-2-4(7)8/h2-9,17H,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;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide?
(E)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide has a molecular weight of 442.54 g/mol, XLogP of 2.41, 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;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide is sourced from PubChem (CID 6444761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).