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

C21H24N2OS2 — CID 3055935

IUPAC2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSC2c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C21H24N2OS2/c1-22-10-12-23(13-11-22)20(24)15-26-21-17-7-3-2-6-16(17)14-25-19-9-5-4-8-18(19)21/h2-9,21H,10-15H2,1H3
InChIKeyDWDFNDABBIHSQF-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.89
Rot. Bonds3

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

2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 3055935) has the molecular formula C21H24N2OS2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID3055935
Molecular FormulaC21H24N2OS2
Molecular Weight384.57 g/mol
Exact Mass384.13
IUPAC Name2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSC2c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C21H24N2OS2/c1-22-10-12-23(13-11-22)20(24)15-26-21-17-7-3-2-6-16(17)14-25-19-9-5-4-8-18(19)21/h2-9,21H,10-15H2,1H3
InChIKeyDWDFNDABBIHSQF-UHFFFAOYSA-N
XLogP3.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

1-(4-Ethylpiperazin-1-yl)-2-(4-methylphenyl)sulfanylethanone
CID 977706
Piperidine, 4-(dibenzo(b,e)thiepin-6(11H)-ylidene)-1-methyl-, hydrochloride
CID 121108
1-Piperazineacetamide, N-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)methyl)-4-methyl-, dihydrochloride, hydrate
CID 3088233
Piperazine, 1-(((6,11-dihydrodibenzo(b,e)thiepin-11-yl)thio)acetyl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447295
1-(4-Methylpiperazin-1-yl)-2-[3-phenyl-5-(trifluoromethyl)phenyl]sulfanyl-ethanone
CID 71592572
2-[(4-Methylphenyl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethan-1-one
CID 874759
2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol
CID 1716325
5-(2-Fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1-propan-2-ylpiperazin-2-one
CID 129095979
Dosulepin-M (bis-nor-) AC
CID 91748680
Dosulepin-M (nor-) AC
CID 91748683
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 3088234
1-(3-Dibenzo(b,e)thiepin-6(11H)-ylidenepropyl)-4-methylpiperazine hydrochloride
CID 6447885

Frequently Asked Questions

What is the IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone (CID 3055935) is 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CSC2c3ccccc3CSc3ccccc32)CC1.
What is the InChIKey of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is DWDFNDABBIHSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS2/c1-22-10-12-23(13-11-22)20(24)15-26-21-17-7-3-2-6-16(17)14-25-19-9-5-4-8-18(19)21/h2-9,21H,10-15H2,1H3.
What are the key properties of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 384.57 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3055935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).