S-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate

C21H24N2OS2 — CID 21127616

IUPACS-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate
SMILESCN1CCN(SC(=O)Cc2ccc3c(c2)Cc2ccccc2CS3)CC1
InChIInChI=1S/C21H24N2OS2/c1-22-8-10-23(11-9-22)26-21(24)13-16-6-7-20-19(12-16)14-17-4-2-3-5-18(17)15-25-20/h2-7,12H,8-11,13-15H2,1H3
InChIKeyQGIOWCFNYLWQNQ-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.85
Rot. Bonds3

About S-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate

S-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate (PubChem CID 21127616) has the molecular formula C21H24N2OS2 and a molecular weight of 384.57 g/mol. Its IUPAC name is S-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate.

Molecular Properties

Compound NameS-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate
PubChem CID21127616
Molecular FormulaC21H24N2OS2
Molecular Weight384.57 g/mol
Exact Mass384.13
IUPAC NameS-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate
SMILESCN1CCN(SC(=O)Cc2ccc3c(c2)Cc2ccccc2CS3)CC1
InChIInChI=1S/C21H24N2OS2/c1-22-8-10-23(11-9-22)26-21(24)13-16-6-7-20-19(12-16)14-17-4-2-3-5-18(17)15-25-20/h2-7,12H,8-11,13-15H2,1H3
InChIKeyQGIOWCFNYLWQNQ-UHFFFAOYSA-N
XLogP3.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate 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 S-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate?
The IUPAC name of S-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate (CID 21127616) is S-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate.
What is the SMILES notation for S-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate?
The canonical SMILES for S-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate is CN1CCN(SC(=O)Cc2ccc3c(c2)Cc2ccccc2CS3)CC1.
What is the InChIKey of S-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate?
The InChIKey is QGIOWCFNYLWQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS2/c1-22-8-10-23(11-9-22)26-21(24)13-16-6-7-20-19(12-16)14-17-4-2-3-5-18(17)15-25-20/h2-7,12H,8-11,13-15H2,1H3.
What are the key properties of S-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate?
S-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate has a molecular weight of 384.57 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate is sourced from PubChem (CID 21127616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).