3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate;hydrochloride

C23H28ClNO2S — CID 23723169

IUPAC3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate;hydrochloride
SMILESCC(=O)OCCCN(C)CC/C=C1/c2ccccc2CSc2ccccc21.Cl
InChIInChI=1S/C23H27NO2S.ClH/c1-18(25)26-16-8-15-24(2)14-7-12-21-20-10-4-3-9-19(20)17-27-23-13-6-5-11-22(21)23;/h3-6,9-13H,7-8,14-17H2,1-2H3;1H/b21-12-;
InChIKeyZJSKBPRJHDHZCR-SDKPGJOKSA-N
MW418.00 g/mol
LogP5.42
Rot. Bonds7

About 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate;hydrochloride

3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate;hydrochloride (PubChem CID 23723169) has the molecular formula C23H28ClNO2S and a molecular weight of 418.00 g/mol. Its IUPAC name is 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate;hydrochloride.

Molecular Properties

Compound Name3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate;hydrochloride
PubChem CID23723169
Molecular FormulaC23H28ClNO2S
Molecular Weight418.00 g/mol
Exact Mass417.15
IUPAC Name3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate;hydrochloride
SMILESCC(=O)OCCCN(C)CC/C=C1/c2ccccc2CSc2ccccc21.Cl
InChIInChI=1S/C23H27NO2S.ClH/c1-18(25)26-16-8-15-24(2)14-7-12-21-20-10-4-3-9-19(20)17-27-23-13-6-5-11-22(21)23;/h3-6,9-13H,7-8,14-17H2,1-2H3;1H/b21-12-;
InChIKeyZJSKBPRJHDHZCR-SDKPGJOKSA-N
XLogP5.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.00
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate;hydrochloride?
The IUPAC name of 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate;hydrochloride (CID 23723169) is 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate;hydrochloride.
What is the SMILES notation for 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate;hydrochloride?
The canonical SMILES for 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate;hydrochloride is CC(=O)OCCCN(C)CC/C=C1/c2ccccc2CSc2ccccc21.Cl.
What is the InChIKey of 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate;hydrochloride?
The InChIKey is ZJSKBPRJHDHZCR-SDKPGJOKSA-N. The full InChI is InChI=1S/C23H27NO2S.ClH/c1-18(25)26-16-8-15-24(2)14-7-12-21-20-10-4-3-9-19(20)17-27-23-13-6-5-11-22(21)23;/h3-6,9-13H,7-8,14-17H2,1-2H3;1H/b21-12-;.
What are the key properties of 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate;hydrochloride?
3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate;hydrochloride has a molecular weight of 418.00 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propyl acetate;hydrochloride is sourced from PubChem (CID 23723169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).