bis((Z)-but-2-enedioic acid);2-[4-[3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl]piperazin-1-yl]ethanol

C31H38N2O9S — CID 24842127

IUPACbis((Z)-but-2-enedioic acid);2-[4-[3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl]piperazin-1-yl]ethanol
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OCCN1CCN(CCCC2c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C23H30N2OS.2C4H4O4/c26-17-16-25-14-12-24(13-15-25)11-5-9-21-20-7-2-1-6-19(20)18-27-23-10-4-3-8-22(21)23;2*5-3(6)1-2-4(7)8/h1-4,6-8,10,21,26H,5,9,11-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyLJMDVKHRKYWHJD-SPIKMXEPSA-N
MW614.72 g/mol
LogP3.24
Rot. Bonds10

About bis((Z)-but-2-enedioic acid);2-[4-[3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl]piperazin-1-yl]ethanol

bis((Z)-but-2-enedioic acid);2-[4-[3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl]piperazin-1-yl]ethanol (PubChem CID 24842127) has the molecular formula C31H38N2O9S and a molecular weight of 614.72 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-[4-[3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);2-[4-[3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl]piperazin-1-yl]ethanol
PubChem CID24842127
Molecular FormulaC31H38N2O9S
Molecular Weight614.72 g/mol
Exact Mass614.23
IUPAC Namebis((Z)-but-2-enedioic acid);2-[4-[3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl]piperazin-1-yl]ethanol
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OCCN1CCN(CCCC2c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C23H30N2OS.2C4H4O4/c26-17-16-25-14-12-24(13-15-25)11-5-9-21-20-7-2-1-6-19(20)18-27-23-10-4-3-8-22(21)23;2*5-3(6)1-2-4(7)8/h1-4,6-8,10,21,26H,5,9,11-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyLJMDVKHRKYWHJD-SPIKMXEPSA-N
XLogP3.24
TPSA175.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.72
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-enedioic acid);2-[4-[3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl]piperazin-1-yl]ethanol?
The IUPAC name of bis((Z)-but-2-enedioic acid);2-[4-[3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl]piperazin-1-yl]ethanol (CID 24842127) is bis((Z)-but-2-enedioic acid);2-[4-[3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl]piperazin-1-yl]ethanol.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-[4-[3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl]piperazin-1-yl]ethanol?
The canonical SMILES for bis((Z)-but-2-enedioic acid);2-[4-[3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl]piperazin-1-yl]ethanol is O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OCCN1CCN(CCCC2c3ccccc3CSc3ccccc32)CC1.
What is the InChIKey of bis((Z)-but-2-enedioic acid);2-[4-[3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl]piperazin-1-yl]ethanol?
The InChIKey is LJMDVKHRKYWHJD-SPIKMXEPSA-N. The full InChI is InChI=1S/C23H30N2OS.2C4H4O4/c26-17-16-25-14-12-24(13-15-25)11-5-9-21-20-7-2-1-6-19(20)18-27-23-10-4-3-8-22(21)23;2*5-3(6)1-2-4(7)8/h1-4,6-8,10,21,26H,5,9,11-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);2-[4-[3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl]piperazin-1-yl]ethanol?
bis((Z)-but-2-enedioic acid);2-[4-[3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl]piperazin-1-yl]ethanol has a molecular weight of 614.72 g/mol, XLogP of 3.24, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);2-[4-[3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 24842127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).