About bis((Z)-but-2-enedioic acid);3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate
bis((Z)-but-2-enedioic acid);3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate (PubChem CID 6444757) has the molecular formula C31H36N2O10S
and a molecular weight of 628.70 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate.
Molecular Properties
| Compound Name | bis((Z)-but-2-enedioic acid);3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate |
|---|
| PubChem CID | 6444757 |
|---|
| Molecular Formula | C31H36N2O10S |
|---|
| Molecular Weight | 628.70 g/mol |
|---|
| Exact Mass | 628.21 |
|---|
| IUPAC Name | bis((Z)-but-2-enedioic acid);3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate |
|---|
| SMILES | CC(=O)OCCCN1CCN(C2Cc3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O |
|---|
| InChI | InChI=1S/C23H28N2O2S.2C4H4O4/c1-18(26)27-16-6-11-24-12-14-25(15-13-24)21-17-19-7-2-4-9-22(19)28-23-10-5-3-8-20(21)23;2*5-3(6)1-2-4(7)8/h2-5,7-10,21H,6,11-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1- |
|---|
| InChIKey | REDJFJATZHZMIX-SPIKMXEPSA-N |
|---|
| XLogP | 3.43 |
|---|
| TPSA | 181.98 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 628.70 |
| LogP ≤ 5 | 3.43 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze bis((Z)-but-2-enedioic acid);3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate 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 bis((Z)-but-2-enedioic acid);3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate?
The IUPAC name of bis((Z)-but-2-enedioic acid);3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate (CID 6444757) is bis((Z)-but-2-enedioic acid);3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate?
The canonical SMILES for bis((Z)-but-2-enedioic acid);3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate is CC(=O)OCCCN1CCN(C2Cc3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate?
The InChIKey is REDJFJATZHZMIX-SPIKMXEPSA-N. The full InChI is InChI=1S/C23H28N2O2S.2C4H4O4/c1-18(26)27-16-6-11-24-12-14-25(15-13-24)21-17-19-7-2-4-9-22(19)28-23-10-5-3-8-20(21)23;2*5-3(6)1-2-4(7)8/h2-5,7-10,21H,6,11-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate?
bis((Z)-but-2-enedioic acid);3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate has a molecular weight of 628.70 g/mol, XLogP of 3.43, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate is sourced from PubChem (CID 6444757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).