2-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methyl hydrogen sulfate;hydrate

C22H32Cl2N2O10S3 — CID 154925558

About 2-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methyl hydrogen sulfate;hydrate

2-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methyl hydrogen sulfate;hydrate (PubChem CID 154925558) has the molecular formula C22H32Cl2N2O10S3 and a molecular weight of 651.61 g/mol. Its IUPAC name is 2-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methyl hydrogen sulfate;hydrate.

Molecular Properties

• Compound Name: 2-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methyl hydrogen sulfate;hydrate
• PubChem CID: 154925558
• Molecular Formula: C22H32Cl2N2O10S3
• Molecular Weight: 651.61 g/mol
• Exact Mass: 650.06
• IUPAC Name: 2-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methyl hydrogen sulfate;hydrate
• SMILES: COS(=O)(=O)O.COS(=O)(=O)O.O.OCCN1CCN(C2Cc3cc(Cl)c(Cl)cc3Sc3ccccc32)CC1
• InChI: InChI=1S/C20H22Cl2N2OS.2CH4O4S.H2O/c21-16-11-14-12-18(24-7-5-23(6-8-24)9-10-25)15-3-1-2-4-19(15)26-20(14)13-17(16)22;2*1-5-6(2,3)4;/h1-4,11,13,18,25H,5-10,12H2;2*1H3,(H,2,3,4);1H2
• InChIKey: ZUWNJKBBOMFUKP-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 185.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.61
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methyl hydrogen sulfate;hydrate?

The IUPAC name of 2-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methyl hydrogen sulfate;hydrate (CID 154925558) is 2-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methyl hydrogen sulfate;hydrate.

What is the SMILES notation for 2-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methyl hydrogen sulfate;hydrate?

The canonical SMILES for 2-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methyl hydrogen sulfate;hydrate is COS(=O)(=O)O.COS(=O)(=O)O.O.OCCN1CCN(C2Cc3cc(Cl)c(Cl)cc3Sc3ccccc32)CC1.

What is the InChIKey of 2-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methyl hydrogen sulfate;hydrate?

The InChIKey is ZUWNJKBBOMFUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2OS.2CH4O4S.H2O/c21-16-11-14-12-18(24-7-5-23(6-8-24)9-10-25)15-3-1-2-4-19(15)26-20(14)13-17(16)22;2*1-5-6(2,3)4;/h1-4,11,13,18,25H,5-10,12H2;2*1H3,(H,2,3,4);1H2.

What are the key properties of 2-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methyl hydrogen sulfate;hydrate?

2-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methyl hydrogen sulfate;hydrate has a molecular weight of 651.61 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methyl hydrogen sulfate;hydrate is sourced from PubChem (CID 154925558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).