(E)-but-2-enedioic acid;1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

C24H28N2O4S — CID 6446160

IUPAC(E)-but-2-enedioic acid;1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCCc1ccc2c(c1)C(N1CCNCC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2S.C4H4O4/c1-2-15-7-8-20-17(13-15)18(22-11-9-21-10-12-22)14-16-5-3-4-6-19(16)23-20;5-3(6)1-2-4(7)8/h3-8,13,18,21H,2,9-12,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWXZIBQGLAPGSBC-WLHGVMLRSA-N
MW440.57 g/mol
LogP3.61
Rot. Bonds4

About (E)-but-2-enedioic acid;1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

(E)-but-2-enedioic acid;1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (PubChem CID 6446160) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
PubChem CID6446160
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name(E)-but-2-enedioic acid;1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCCc1ccc2c(c1)C(N1CCNCC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2S.C4H4O4/c1-2-15-7-8-20-17(13-15)18(22-11-9-21-10-12-22)14-16-5-3-4-6-19(16)23-20;5-3(6)1-2-4(7)8/h3-8,13,18,21H,2,9-12,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWXZIBQGLAPGSBC-WLHGVMLRSA-N
XLogP3.61
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.61
H-Bond Donors ≤ 53
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-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (CID 6446160) is (E)-but-2-enedioic acid;1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is CCc1ccc2c(c1)C(N1CCNCC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The InChIKey is WXZIBQGLAPGSBC-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H24N2S.C4H4O4/c1-2-15-7-8-20-17(13-15)18(22-11-9-21-10-12-22)14-16-5-3-4-6-19(16)23-20;5-3(6)1-2-4(7)8/h3-8,13,18,21H,2,9-12,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
(E)-but-2-enedioic acid;1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine has a molecular weight of 440.57 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is sourced from PubChem (CID 6446160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).