3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine;hydrochloride

C15H15Cl2NS — CID 138401489

IUPAC3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine;hydrochloride
SMILESCNC1Cc2ccccc2Sc2ccc(Cl)cc21.Cl
InChIInChI=1S/C15H14ClNS.ClH/c1-17-13-8-10-4-2-3-5-14(10)18-15-7-6-11(16)9-12(13)15;/h2-7,9,13,17H,8H2,1H3;1H
InChIKeyKHVYDZMIXBZSHD-UHFFFAOYSA-N
MW312.27 g/mol
LogP4.73
Rot. Bonds1

About 3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine;hydrochloride

3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine;hydrochloride (PubChem CID 138401489) has the molecular formula C15H15Cl2NS and a molecular weight of 312.27 g/mol. Its IUPAC name is 3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine;hydrochloride
PubChem CID138401489
Molecular FormulaC15H15Cl2NS
Molecular Weight312.27 g/mol
Exact Mass311.03
IUPAC Name3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine;hydrochloride
SMILESCNC1Cc2ccccc2Sc2ccc(Cl)cc21.Cl
InChIInChI=1S/C15H14ClNS.ClH/c1-17-13-8-10-4-2-3-5-14(10)18-15-7-6-11(16)9-12(13)15;/h2-7,9,13,17H,8H2,1H3;1H
InChIKeyKHVYDZMIXBZSHD-UHFFFAOYSA-N
XLogP4.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine;hydrochloride with MolForge

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Related Compounds

Octoclothepine
CID 1238
Clorotepine, (R)-
CID 6603950
Clorotepine, (S)-
CID 12765746
Dibenzo(b,f)thiepin, 10,11-dihydro-8-chloro-(S)-10-((S)-3'-methylethylaminopyrrolidino)-
CID 42481
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
Benzenemethanamine, 2-[(4-chlorophenyl)thio]-N,N-dimethyl-
CID 15132120
Carbamic acid, (8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, ethyl ester
CID 3052648
Dibenz(b,e)thiepin, 6,11-dihydro-2-chloro-11-(3-(dimethylamino)propyl)-, hydrochloride
CID 14394
1-(2-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine
CID 199716
6-chloro-3,4-dihydro-2H-1-benzothiopyran-4-amine
CID 16226826

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine;hydrochloride?
The IUPAC name of 3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine;hydrochloride (CID 138401489) is 3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine;hydrochloride.
What is the SMILES notation for 3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine;hydrochloride?
The canonical SMILES for 3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine;hydrochloride is CNC1Cc2ccccc2Sc2ccc(Cl)cc21.Cl.
What is the InChIKey of 3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine;hydrochloride?
The InChIKey is KHVYDZMIXBZSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNS.ClH/c1-17-13-8-10-4-2-3-5-14(10)18-15-7-6-11(16)9-12(13)15;/h2-7,9,13,17H,8H2,1H3;1H.
What are the key properties of 3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine;hydrochloride?
3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine;hydrochloride has a molecular weight of 312.27 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine;hydrochloride is sourced from PubChem (CID 138401489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).