About bis((Z)-but-2-enedioate);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;hydron
bis((Z)-but-2-enedioate);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;hydron (PubChem CID 25010737) has the molecular formula C30H37N3O8S2
and a molecular weight of 631.77 g/mol. Its IUPAC name is bis((Z)-but-2-enedioate);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;hydron.
Molecular Properties
| Compound Name | bis((Z)-but-2-enedioate);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;hydron |
|---|
| PubChem CID | 25010737 |
|---|
| Molecular Formula | C30H37N3O8S2 |
|---|
| Molecular Weight | 631.77 g/mol |
|---|
| Exact Mass | 631.20 |
|---|
| IUPAC Name | bis((Z)-but-2-enedioate);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;hydron |
|---|
| SMILES | CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[H+].[H+].[H+].[H+] |
|---|
| InChI | InChI=1S/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1- |
|---|
| InChIKey | RVBRTNPNFYFDMZ-SPIKMXEPSA-N |
|---|
| XLogP | -0.43 |
|---|
| TPSA | 170.24 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 13 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 631.77 |
| LogP ≤ 5 | -0.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze bis((Z)-but-2-enedioate);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;hydron 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-enedioate);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;hydron?
The IUPAC name of bis((Z)-but-2-enedioate);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;hydron (CID 25010737) is bis((Z)-but-2-enedioate);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;hydron.
What is the SMILES notation for bis((Z)-but-2-enedioate);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;hydron?
The canonical SMILES for bis((Z)-but-2-enedioate);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;hydron is CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[H+].[H+].[H+].[H+].
What is the InChIKey of bis((Z)-but-2-enedioate);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;hydron?
The InChIKey is RVBRTNPNFYFDMZ-SPIKMXEPSA-N. The full InChI is InChI=1S/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioate);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;hydron?
bis((Z)-but-2-enedioate);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;hydron has a molecular weight of 631.77 g/mol, XLogP of -0.43, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioate);2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;hydron is sourced from PubChem (CID 25010737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).