About bis((E)-but-2-enedioic acid);1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
bis((E)-but-2-enedioic acid);1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 6444725) has the molecular formula C31H38N2O8S
and a molecular weight of 598.72 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
Molecular Properties
| Compound Name | bis((E)-but-2-enedioic acid);1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine |
|---|
| PubChem CID | 6444725 |
|---|
| Molecular Formula | C31H38N2O8S |
|---|
| Molecular Weight | 598.72 g/mol |
|---|
| Exact Mass | 598.23 |
|---|
| IUPAC Name | bis((E)-but-2-enedioic acid);1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine |
|---|
| SMILES | CN1CCN(C2Cc3ccccc3Sc3ccc(C(C)(C)C)cc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O |
|---|
| InChI | InChI=1S/C23H30N2S.2C4H4O4/c1-23(2,3)18-9-10-22-19(16-18)20(25-13-11-24(4)12-14-25)15-17-7-5-6-8-21(17)26-22;2*5-3(6)1-2-4(7)8/h5-10,16,20H,11-15H2,1-4H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+ |
|---|
| InChIKey | HKBFOSFGACPPSI-LVEZLNDCSA-N |
|---|
| XLogP | 4.40 |
|---|
| TPSA | 155.68 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 598.72 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze bis((E)-but-2-enedioic acid);1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine 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((E)-but-2-enedioic acid);1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of bis((E)-but-2-enedioic acid);1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 6444725) is bis((E)-but-2-enedioic acid);1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for bis((E)-but-2-enedioic acid);1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is CN1CCN(C2Cc3ccccc3Sc3ccc(C(C)(C)C)cc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is HKBFOSFGACPPSI-LVEZLNDCSA-N. The full InChI is InChI=1S/C23H30N2S.2C4H4O4/c1-23(2,3)18-9-10-22-19(16-18)20(25-13-11-24(4)12-14-25)15-17-7-5-6-8-21(17)26-22;2*5-3(6)1-2-4(7)8/h5-10,16,20H,11-15H2,1-4H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
bis((E)-but-2-enedioic acid);1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 598.72 g/mol, XLogP of 4.40, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 6444725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).