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Octoclothepine

C19H21ClN2S — CID 1238

💊View drug profile → clorotepine

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
InChIKeyXRYLGRGAWQSVQW-UHFFFAOYSA-N
MW344.91 g/mol
LogP4.34
Rot. Bonds1

About Octoclothepine

Octoclothepine (PubChem CID 1238) has the molecular formula C19H21ClN2S and a molecular weight of 344.91 g/mol. Its IUPAC name is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound NameOctoclothepine
PubChem CID1238
Molecular FormulaC19H21ClN2S
Molecular Weight344.91 g/mol
Exact Mass344.11
IUPAC Name1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
InChIKeyXRYLGRGAWQSVQW-UHFFFAOYSA-N
XLogP4.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Octoclothepin maleate
CID 11957654
Clorotepine, (R)-
CID 6603950
Clorotepine, (S)-
CID 12765746
Piperazine, 1-(2-chloro-10,11-dihydro-7-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 3041882
Dibenzo(b,f)thiepin, 10,11-dihydro-8-chloro-(R)-10-((S)-3'-methylethylaminopyrrolidino)-
CID 3033147
Dibenzo(b,f)thiepin, 10,11-dihydro-8-chloro-(R)-10-((R)-3'-methylethylaminopyrrolidino)-
CID 3033148
Dibenzo(b,f)thiepin, 10,11-dihydro-8-chloro-(S)-10-((R)-3'-methylethylaminopyrrolidino)-
CID 3033149

Frequently Asked Questions

What is the IUPAC name of Octoclothepine?
The IUPAC name of Octoclothepine (CID 1238) is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for Octoclothepine?
The canonical SMILES for Octoclothepine is CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of Octoclothepine?
The InChIKey is XRYLGRGAWQSVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3.
What are the key properties of Octoclothepine?
Octoclothepine has a molecular weight of 344.91 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Octoclothepine is sourced from PubChem (CID 1238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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