(2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone

C21H22N2OS — CID 1044035

IUPAC(2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)/C=C2/c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C21H22N2OS/c1-22-10-12-23(13-11-22)21(24)14-19-17-7-3-2-6-16(17)15-25-20-9-5-4-8-18(19)20/h2-9,14H,10-13,15H2,1H3/b19-14-
InChIKeyQMWMUWNOSNKFOQ-RGEXLXHISA-N
MW350.49 g/mol
LogP3.50
Rot. Bonds1

About (2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone

(2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 1044035) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is (2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name(2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID1044035
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name(2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)/C=C2/c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C21H22N2OS/c1-22-10-12-23(13-11-22)21(24)14-19-17-7-3-2-6-16(17)15-25-20-9-5-4-8-18(19)20/h2-9,14H,10-13,15H2,1H3/b19-14-
InChIKeyQMWMUWNOSNKFOQ-RGEXLXHISA-N
XLogP3.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of (2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone (CID 1044035) is (2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for (2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for (2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)/C=C2/c3ccccc3CSc3ccccc32)CC1.
What is the InChIKey of (2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is QMWMUWNOSNKFOQ-RGEXLXHISA-N. The full InChI is InChI=1S/C21H22N2OS/c1-22-10-12-23(13-11-22)21(24)14-19-17-7-3-2-6-16(17)15-25-20-9-5-4-8-18(19)20/h2-9,14H,10-13,15H2,1H3/b19-14-.
What are the key properties of (2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone?
(2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 350.49 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 1044035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).