2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol;hydrochloride

C21H23Cl2NOS — CID 13295666

IUPAC2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol;hydrochloride
SMILESCl.OCCN1CCC(=C2c3ccccc3CSc3ccc(Cl)cc32)CC1
InChIInChI=1S/C21H22ClNOS.ClH/c22-17-5-6-20-19(13-17)21(15-7-9-23(10-8-15)11-12-24)18-4-2-1-3-16(18)14-25-20;/h1-6,13,24H,7-12,14H2;1H
InChIKeyAAWQWGPFHXVZJT-UHFFFAOYSA-N
MW408.39 g/mol
LogP5.26
Rot. Bonds2

About 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol;hydrochloride

2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol;hydrochloride (PubChem CID 13295666) has the molecular formula C21H23Cl2NOS and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol;hydrochloride
PubChem CID13295666
Molecular FormulaC21H23Cl2NOS
Molecular Weight408.39 g/mol
Exact Mass407.09
IUPAC Name2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol;hydrochloride
SMILESCl.OCCN1CCC(=C2c3ccccc3CSc3ccc(Cl)cc32)CC1
InChIInChI=1S/C21H22ClNOS.ClH/c22-17-5-6-20-19(13-17)21(15-7-9-23(10-8-15)11-12-24)18-4-2-1-3-16(18)14-25-20;/h1-6,13,24H,7-12,14H2;1H
InChIKeyAAWQWGPFHXVZJT-UHFFFAOYSA-N
XLogP5.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.39
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol;hydrochloride?
The IUPAC name of 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol;hydrochloride (CID 13295666) is 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol;hydrochloride is Cl.OCCN1CCC(=C2c3ccccc3CSc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol;hydrochloride?
The InChIKey is AAWQWGPFHXVZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNOS.ClH/c22-17-5-6-20-19(13-17)21(15-7-9-23(10-8-15)11-12-24)18-4-2-1-3-16(18)14-25-20;/h1-6,13,24H,7-12,14H2;1H.
What are the key properties of 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol;hydrochloride?
2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol;hydrochloride has a molecular weight of 408.39 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 13295666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).