bis((Z)-but-2-enedioate);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one

C23H24N2O9S-4 — CID 20838182

IUPACbis((Z)-but-2-enedioate);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one
SMILESCN1CCN(C2CCSc3ccccc3C2=O)CC1.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C15H20N2OS.2C4H4O4/c1-16-7-9-17(10-8-16)13-6-11-19-14-5-3-2-4-12(14)15(13)18;2*5-3(6)1-2-4(7)8/h2-5,13H,6-11H2,1H3;2*1-2H,(H,5,6)(H,7,8)/p-4/b;2*2-1-
InChIKeyAZVURJKDMXIBLU-SPIKMXEPSA-J
MW504.52 g/mol
LogP-3.93
Rot. Bonds5

About bis((Z)-but-2-enedioate);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one

bis((Z)-but-2-enedioate);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one (PubChem CID 20838182) has the molecular formula C23H24N2O9S-4 and a molecular weight of 504.52 g/mol. Its IUPAC name is bis((Z)-but-2-enedioate);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one.

Molecular Properties

Compound Namebis((Z)-but-2-enedioate);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one
PubChem CID20838182
Molecular FormulaC23H24N2O9S-4
Molecular Weight504.52 g/mol
Exact Mass504.12
IUPAC Namebis((Z)-but-2-enedioate);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one
SMILESCN1CCN(C2CCSc3ccccc3C2=O)CC1.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C15H20N2OS.2C4H4O4/c1-16-7-9-17(10-8-16)13-6-11-19-14-5-3-2-4-12(14)15(13)18;2*5-3(6)1-2-4(7)8/h2-5,13H,6-11H2,1H3;2*1-2H,(H,5,6)(H,7,8)/p-4/b;2*2-1-
InChIKeyAZVURJKDMXIBLU-SPIKMXEPSA-J
XLogP-3.93
TPSA184.07 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 5-3.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 bis((Z)-but-2-enedioate);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one?
The IUPAC name of bis((Z)-but-2-enedioate);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one (CID 20838182) is bis((Z)-but-2-enedioate);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one.
What is the SMILES notation for bis((Z)-but-2-enedioate);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one?
The canonical SMILES for bis((Z)-but-2-enedioate);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one is CN1CCN(C2CCSc3ccccc3C2=O)CC1.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of bis((Z)-but-2-enedioate);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one?
The InChIKey is AZVURJKDMXIBLU-SPIKMXEPSA-J. The full InChI is InChI=1S/C15H20N2OS.2C4H4O4/c1-16-7-9-17(10-8-16)13-6-11-19-14-5-3-2-4-12(14)15(13)18;2*5-3(6)1-2-4(7)8/h2-5,13H,6-11H2,1H3;2*1-2H,(H,5,6)(H,7,8)/p-4/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioate);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one?
bis((Z)-but-2-enedioate);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one has a molecular weight of 504.52 g/mol, XLogP of -3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioate);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one is sourced from PubChem (CID 20838182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).