1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride

C22H25Cl2NO2S2 — CID 70294185

IUPAC1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN(CCS[C@@H]2Cc3cc(Cl)ccc3Sc3ccccc32)C1
InChIInChI=1S/C22H24ClNO2S2.ClH/c23-17-7-8-19-16(12-17)13-21(18-5-1-2-6-20(18)28-19)27-11-10-24-9-3-4-15(14-24)22(25)26;/h1-2,5-8,12,15,21H,3-4,9-11,13-14H2,(H,25,26);1H/t15?,21-;/m1./s1
InChIKeyHUOUKULUPGVQMO-TVZBJMCMSA-N
MW470.49 g/mol
LogP6.04
Rot. Bonds5

About 1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride

1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 70294185) has the molecular formula C22H25Cl2NO2S2 and a molecular weight of 470.49 g/mol. Its IUPAC name is 1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID70294185
Molecular FormulaC22H25Cl2NO2S2
Molecular Weight470.49 g/mol
Exact Mass469.07
IUPAC Name1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN(CCS[C@@H]2Cc3cc(Cl)ccc3Sc3ccccc32)C1
InChIInChI=1S/C22H24ClNO2S2.ClH/c23-17-7-8-19-16(12-17)13-21(18-5-1-2-6-20(18)28-19)27-11-10-24-9-3-4-15(14-24)22(25)26;/h1-2,5-8,12,15,21H,3-4,9-11,13-14H2,(H,25,26);1H/t15?,21-;/m1./s1
InChIKeyHUOUKULUPGVQMO-TVZBJMCMSA-N
XLogP6.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 70294185) is 1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCN(CCS[C@@H]2Cc3cc(Cl)ccc3Sc3ccccc32)C1.
What is the InChIKey of 1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is HUOUKULUPGVQMO-TVZBJMCMSA-N. The full InChI is InChI=1S/C22H24ClNO2S2.ClH/c23-17-7-8-19-16(12-17)13-21(18-5-1-2-6-20(18)28-19)27-11-10-24-9-3-4-15(14-24)22(25)26;/h1-2,5-8,12,15,21H,3-4,9-11,13-14H2,(H,25,26);1H/t15?,21-;/m1./s1.
What are the key properties of 1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride?
1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 470.49 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70294185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).