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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Related Compounds

(E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine
CID 6447989
(Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one
CID 6433684
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine
CID 20795416
(Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine
CID 70457908
(Z)-but-2-enedioic acid;1-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 6436533
1-[1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)azetidin-3-yl]-N-methylmethanamine
CID 70621906
1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol
CID 3074376
(Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 20840426
(E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 6446492
(Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate
CID 20840931
bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine
CID 6447422
(E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine
CID 6445101

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).