(Z)-but-2-enedioic acid;1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

C24H28N2O4S — CID 6444762

IUPAC(Z)-but-2-enedioic acid;1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCC1c2ccccc2Sc2ccccc2C1N1CCN(C)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H24N2S.C4H4O4/c1-15-16-7-3-5-9-18(16)23-19-10-6-4-8-17(19)20(15)22-13-11-21(2)12-14-22;5-3(6)1-2-4(7)8/h3-10,15,20H,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKJXJAGVMIQGTAE-BTJKTKAUSA-N
MW440.57 g/mol
LogP3.96
Rot. Bonds3

About (Z)-but-2-enedioic acid;1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

(Z)-but-2-enedioic acid;1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (PubChem CID 6444762) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
PubChem CID6444762
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name(Z)-but-2-enedioic acid;1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCC1c2ccccc2Sc2ccccc2C1N1CCN(C)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H24N2S.C4H4O4/c1-15-16-7-3-5-9-18(16)23-19-10-6-4-8-17(19)20(15)22-13-11-21(2)12-14-22;5-3(6)1-2-4(7)8/h3-10,15,20H,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKJXJAGVMIQGTAE-BTJKTKAUSA-N
XLogP3.96
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine with MolForge

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Related Compounds

Pimethixene Maleate
CID 5702167
Methiothepin Maleate
CID 5358812
Octoclothepin maleate
CID 11957654
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(2-methylsulfanylphenyl)methyl]piperidin-4-amine
CID 44411396
1-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(3-methoxypropyl)piperazine
CID 13446805
N,N-dimethyl-N-[3-(11-methyl-6,11-dihydrodibenzo[b,e]thiepin-6-yl)propyl]amine
CID 14291980
N,N-dimethyl-N-{1-methyl-2-[2-(phenylsulfanyl)phenyl]ethyl}amine
CID 15945667
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
Octoclothepin maleate salt
CID 24746128
(Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine
CID 20841296
Vufb 10662
CID 6444380
Piperazine, 1-(4,5-dihydrothieno(2,3-b)(1)benzothiepin-4-yl)-4-methyl-, maleate (1:1)
CID 6444731

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (CID 6444762) is (Z)-but-2-enedioic acid;1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is CC1c2ccccc2Sc2ccccc2C1N1CCN(C)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The InChIKey is KJXJAGVMIQGTAE-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H24N2S.C4H4O4/c1-15-16-7-3-5-9-18(16)23-19-10-6-4-8-17(19)20(15)22-13-11-21(2)12-14-22;5-3(6)1-2-4(7)8/h3-10,15,20H,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
(Z)-but-2-enedioic acid;1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine has a molecular weight of 440.57 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is sourced from PubChem (CID 6444762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).