3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

C20H26N2O3S — CID 123564075

IUPAC3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCCc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCOC
InChIInChI=1S/C20H26N2O3S/c1-4-15-10-11-17-19(14-15)26(23,24)22(2)18-9-6-5-8-16(18)20(17)21-12-7-13-25-3/h5-6,8-11,14,20-21H,4,7,12-13H2,1-3H3
InChIKeyWOGIAZMCAWYVNH-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.10
Rot. Bonds6

About 3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 123564075) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound Name3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID123564075
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCCc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCOC
InChIInChI=1S/C20H26N2O3S/c1-4-15-10-11-17-19(14-15)26(23,24)22(2)18-9-6-5-8-16(18)20(17)21-12-7-13-25-3/h5-6,8-11,14,20-21H,4,7,12-13H2,1-3H3
InChIKeyWOGIAZMCAWYVNH-UHFFFAOYSA-N
XLogP3.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine with MolForge

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Related Compounds

3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126712998
N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287111
3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126713077
N-(3-methoxypropyl)-6-methyl-5,5-dioxo-3-propan-2-ylsulfanyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 123509942
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
N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
CID 159744266
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
3-fluoro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287075
3-iodo-6-methyl-N-nonyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 153457838
carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol
CID 158253637
7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 165035379
3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 159309207

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of 3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 123564075) is 3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for 3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for 3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is CCc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCOC.
What is the InChIKey of 3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is WOGIAZMCAWYVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-4-15-10-11-17-19(14-15)26(23,24)22(2)18-9-6-5-8-16(18)20(17)21-12-7-13-25-3/h5-6,8-11,14,20-21H,4,7,12-13H2,1-3H3.
What are the key properties of 3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 374.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 123564075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).