(Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one

C23H24N2O5S — CID 6433684

IUPAC(Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one
SMILESCN1CCN(C2C(=O)c3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H20N2OS.C4H4O4/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)23-17-9-5-3-7-15(17)19(18)22;5-3(6)1-2-4(7)8/h2-9,18H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGQVUKSAHDPYDRT-BTJKTKAUSA-N
MW440.52 g/mol
LogP3.03
Rot. Bonds3

About (Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one

(Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 6433684) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one
PubChem CID6433684
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name(Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one
SMILESCN1CCN(C2C(=O)c3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H20N2OS.C4H4O4/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)23-17-9-5-3-7-15(17)19(18)22;5-3(6)1-2-4(7)8/h2-9,18H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGQVUKSAHDPYDRT-BTJKTKAUSA-N
XLogP3.03
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of (Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one (CID 6433684) is (Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for (Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one is CN1CCN(C2C(=O)c3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is GQVUKSAHDPYDRT-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H20N2OS.C4H4O4/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)23-17-9-5-3-7-15(17)19(18)22;5-3(6)1-2-4(7)8/h2-9,18H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one?
(Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 440.52 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 6433684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).