1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate

C20H27ClN2O4S2 — CID 23723160

IUPAC1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate
SMILESCS(=O)(=O)O.Cc1cccc2c1Sc1ccc(Cl)cc1CC2N1CCNCC1.O
InChIInChI=1S/C19H21ClN2S.CH4O3S.H2O/c1-13-3-2-4-16-17(22-9-7-21-8-10-22)12-14-11-15(20)5-6-18(14)23-19(13)16;1-5(2,3)4;/h2-6,11,17,21H,7-10,12H2,1H3;1H3,(H,2,3,4);1H2
InChIKeyMPTVVTMDVDOWLL-UHFFFAOYSA-N
MW459.03 g/mol
LogP2.98
Rot. Bonds1

About 1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate

1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate (PubChem CID 23723160) has the molecular formula C20H27ClN2O4S2 and a molecular weight of 459.03 g/mol. Its IUPAC name is 1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate.

Molecular Properties

Compound Name1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate
PubChem CID23723160
Molecular FormulaC20H27ClN2O4S2
Molecular Weight459.03 g/mol
Exact Mass458.11
IUPAC Name1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate
SMILESCS(=O)(=O)O.Cc1cccc2c1Sc1ccc(Cl)cc1CC2N1CCNCC1.O
InChIInChI=1S/C19H21ClN2S.CH4O3S.H2O/c1-13-3-2-4-16-17(22-9-7-21-8-10-22)12-14-11-15(20)5-6-18(14)23-19(13)16;1-5(2,3)4;/h2-6,11,17,21H,7-10,12H2,1H3;1H3,(H,2,3,4);1H2
InChIKeyMPTVVTMDVDOWLL-UHFFFAOYSA-N
XLogP2.98
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.03
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Octoclothepine
CID 1238
Clorotepine, (R)-
CID 6603950
Clorotepine, (S)-
CID 12765746
Piperazine, 1-(2-chloro-7-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 3041892
Piperazine, 1-(2-chloro-10,11-dihydro-7-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 3041882
CID 21151824
CID 21151824
1-(2-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine
CID 199716
1-(6-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine
CID 15945688
1-(3-Chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate
CID 21152150
1-(1-Ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
CID 23723173
1-(3-Chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 215028
Dibenzo(b,f)thiepin-10-amine, 10,11-dihydro-2-chloro-, 5-oxide, methanesulfonate
CID 51769

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate?
The IUPAC name of 1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate (CID 23723160) is 1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate.
What is the SMILES notation for 1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate?
The canonical SMILES for 1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate is CS(=O)(=O)O.Cc1cccc2c1Sc1ccc(Cl)cc1CC2N1CCNCC1.O.
What is the InChIKey of 1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate?
The InChIKey is MPTVVTMDVDOWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2S.CH4O3S.H2O/c1-13-3-2-4-16-17(22-9-7-21-8-10-22)12-14-11-15(20)5-6-18(14)23-19(13)16;1-5(2,3)4;/h2-6,11,17,21H,7-10,12H2,1H3;1H3,(H,2,3,4);1H2.
What are the key properties of 1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate?
1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate has a molecular weight of 459.03 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate is sourced from PubChem (CID 23723160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).