About (Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
(Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (PubChem CID 6436535) has the molecular formula C24H28N2O6S2
and a molecular weight of 504.63 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
Molecular Properties
| Compound Name | (Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine |
|---|
| PubChem CID | 6436535 |
|---|
| Molecular Formula | C24H28N2O6S2 |
|---|
| Molecular Weight | 504.63 g/mol |
|---|
| Exact Mass | 504.14 |
|---|
| IUPAC Name | (Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine |
|---|
| SMILES | CN1CCN(C2Cc3ccccc3Sc3ccc(S(C)(=O)=O)cc32)CC1.O=C(O)/C=C\C(=O)O |
|---|
| InChI | InChI=1S/C20H24N2O2S2.C4H4O4/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)25-20-8-7-16(14-17(18)20)26(2,23)24;5-3(6)1-2-4(7)8/h3-8,14,18H,9-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1- |
|---|
| InChIKey | AIMBKJPGWOGDHQ-BTJKTKAUSA-N |
|---|
| XLogP | 2.80 |
|---|
| TPSA | 115.22 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 504.63 |
| LogP ≤ 5 | 2.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfonyl-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 (Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (CID 6436535) is (Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is CN1CCN(C2Cc3ccccc3Sc3ccc(S(C)(=O)=O)cc32)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The InChIKey is AIMBKJPGWOGDHQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H24N2O2S2.C4H4O4/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)25-20-8-7-16(14-17(18)20)26(2,23)24;5-3(6)1-2-4(7)8/h3-8,14,18H,9-13H2,1-2H3;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-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
(Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine has a molecular weight of 504.63 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is sourced from PubChem (CID 6436535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).