(E)-but-2-enedioic acid;1-(4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine

C21H24N2O4S2 — CID 6444731

IUPAC(E)-but-2-enedioic acid;1-(4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccccc3Sc3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H20N2S2.C4H4O4/c1-18-7-9-19(10-8-18)15-12-13-4-2-3-5-16(13)21-17-14(15)6-11-20-17;5-3(6)1-2-4(7)8/h2-6,11,15H,7-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySTOWUEAPXVCWCF-WLHGVMLRSA-N
MW432.57 g/mol
LogP3.46
Rot. Bonds3

About (E)-but-2-enedioic acid;1-(4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine

(E)-but-2-enedioic acid;1-(4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine (PubChem CID 6444731) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
PubChem CID6444731
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name(E)-but-2-enedioic acid;1-(4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccccc3Sc3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H20N2S2.C4H4O4/c1-18-7-9-19(10-8-18)15-12-13-4-2-3-5-16(13)21-17-14(15)6-11-20-17;5-3(6)1-2-4(7)8/h2-6,11,15H,7-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySTOWUEAPXVCWCF-WLHGVMLRSA-N
XLogP3.46
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methiothepin Maleate
CID 5358812
Pizotifen Maleate
CID 11718531
Piperazine, 1-(10,11-dihydro-8-(ethylthio)-3-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447091
(Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 20840310
Piperazine, 1-(10,11-dihydro-8-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 3034315
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6437339
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-ethyl-, maleate (1:1)
CID 6444463
1H-1,4-Diazepine, hexahydro-1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6444467
Piperazine, 1-(4,9-dihydrothieno(2,3-c)(2)benzothiepin-4-yl)-4-methyl-, maleate (1:1)
CID 6444663
Piperidine, 1-methyl-4-thieno(2,3-c)(2)benzothiepin-4(9H)-ylidene-, maleate (1:1)
CID 6444669
Piperazine, 1-benzyl-4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, maleate (1:1)
CID 6444758
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, S-oxide, maleate (1:1)
CID 6444761

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine (CID 6444731) is (E)-but-2-enedioic acid;1-(4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine is CN1CCN(C2Cc3ccccc3Sc3sccc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine?
The InChIKey is STOWUEAPXVCWCF-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H20N2S2.C4H4O4/c1-18-7-9-19(10-8-18)15-12-13-4-2-3-5-16(13)21-17-14(15)6-11-20-17;5-3(6)1-2-4(7)8/h2-6,11,15H,7-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine?
(E)-but-2-enedioic acid;1-(4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine has a molecular weight of 432.57 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine is sourced from PubChem (CID 6444731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).