(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine

C24H28N2O4S — CID 6444463

IUPAC(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine
SMILESCCN1CCN(C2Cc3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2S.C4H4O4/c1-2-21-11-13-22(14-12-21)18-15-16-7-3-5-9-19(16)23-20-10-6-4-8-17(18)20;5-3(6)1-2-4(7)8/h3-10,18H,2,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNVSSBIXBPOFLAW-WLHGVMLRSA-N
MW440.57 g/mol
LogP3.78
Rot. Bonds4

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

(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine (PubChem CID 6444463) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine
PubChem CID6444463
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine
SMILESCCN1CCN(C2Cc3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2S.C4H4O4/c1-2-21-11-13-22(14-12-21)18-15-16-7-3-5-9-19(16)23-20-10-6-4-8-17(18)20;5-3(6)1-2-4(7)8/h3-10,18H,2,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNVSSBIXBPOFLAW-WLHGVMLRSA-N
XLogP3.78
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.78
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 (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-{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
Piperazine, 1-(10,11-dihydro-3-fluoro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447088

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine (CID 6444463) is (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine is CCN1CCN(C2Cc3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine?
The InChIKey is NVSSBIXBPOFLAW-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H24N2S.C4H4O4/c1-2-21-11-13-22(14-12-21)18-15-16-7-3-5-9-19(16)23-20-10-6-4-8-17(18)20;5-3(6)1-2-4(7)8/h3-10,18H,2,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine?
(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine has a molecular weight of 440.57 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-ethylpiperazine is sourced from PubChem (CID 6444463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).