3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine

C21H27ClN2O2S — CID 159309207

IUPAC3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESC=S1(=O)c2cc(Cl)ccc2C(NCCCCCOC)c2ccccc2N1C
InChIInChI=1S/C21H27ClN2O2S/c1-24-19-10-6-5-9-17(19)21(23-13-7-4-8-14-26-2)18-12-11-16(22)15-20(18)27(24,3)25/h5-6,9-12,15,21,23H,3-4,7-8,13-14H2,1-2H3
InChIKeyLCHXAHDNMLFRTR-UHFFFAOYSA-N
MW406.98 g/mol
LogP4.28
Rot. Bonds7

About 3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine

3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 159309207) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is 3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound Name3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID159309207
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC Name3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESC=S1(=O)c2cc(Cl)ccc2C(NCCCCCOC)c2ccccc2N1C
InChIInChI=1S/C21H27ClN2O2S/c1-24-19-10-6-5-9-17(19)21(23-13-7-4-8-14-26-2)18-12-11-16(22)15-20(18)27(24,3)25/h5-6,9-12,15,21,23H,3-4,7-8,13-14H2,1-2H3
InChIKeyLCHXAHDNMLFRTR-UHFFFAOYSA-N
XLogP4.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine with MolForge

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Launch Full Analysis

Related Compounds

3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126713077
N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287111
4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate
CID 163425855
3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 163239793
sodium 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
CID 22734988
3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126712998
3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 123564075
carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine)
CID 157324584
carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 165015537
N-(3-methoxypropyl)-6-methyl-5,5-dioxo-3-propan-2-ylsulfanyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 123509942
carbon dioxide;8-chloro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;8-chloro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;N-(3-ethoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxybutyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxy-2-methylpropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 165003264
bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);N-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;6-[(6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]hexyl formate
CID 158035299

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of 3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 159309207) is 3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for 3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for 3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine is C=S1(=O)c2cc(Cl)ccc2C(NCCCCCOC)c2ccccc2N1C.
What is the InChIKey of 3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is LCHXAHDNMLFRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2S/c1-24-19-10-6-5-9-17(19)21(23-13-7-4-8-14-26-2)18-12-11-16(22)15-20(18)27(24,3)25/h5-6,9-12,15,21,23H,3-4,7-8,13-14H2,1-2H3.
What are the key properties of 3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 406.98 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 159309207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).