but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine

C23H26N2O4S — CID 70458281

IUPACbut-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine
SMILESCN1CCN(C2c3ccccc3CSc3ccccc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H22N2S.C4H4O4/c1-20-10-12-21(13-11-20)19-16-7-3-2-6-15(16)14-22-18-9-5-4-8-17(18)19;5-3(6)1-2-4(7)8/h2-9,19H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeySOERJAWJVZWUOK-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.34
Rot. Bonds3

About but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine

but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine (PubChem CID 70458281) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine
PubChem CID70458281
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Namebut-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine
SMILESCN1CCN(C2c3ccccc3CSc3ccccc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H22N2S.C4H4O4/c1-20-10-12-21(13-11-20)19-16-7-3-2-6-15(16)14-22-18-9-5-4-8-17(18)19;5-3(6)1-2-4(7)8/h2-9,19H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeySOERJAWJVZWUOK-UHFFFAOYSA-N
XLogP3.34
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine?
The IUPAC name of but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine (CID 70458281) is but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine.
What is the SMILES notation for but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine?
The canonical SMILES for but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine is CN1CCN(C2c3ccccc3CSc3ccccc32)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine?
The InChIKey is SOERJAWJVZWUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S.C4H4O4/c1-20-10-12-21(13-11-20)19-16-7-3-2-6-15(16)14-22-18-9-5-4-8-17(18)19;5-3(6)1-2-4(7)8/h2-9,19H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine?
but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine has a molecular weight of 426.54 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine is sourced from PubChem (CID 70458281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).