N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine

C18H22N2O2S — CID 159744266

IUPACN-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
SMILESCCCCNC1c2ccccc2N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H22N2O2S/c1-3-4-13-19-18-14-9-5-7-11-16(14)20(2)23(21,22)17-12-8-6-10-15(17)18/h5-12,18-19H,3-4,13H2,1-2H3
InChIKeyNCVOOAUGHMKECI-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.30
Rot. Bonds4

About N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine

N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine (PubChem CID 159744266) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine.

Molecular Properties

Compound NameN-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
PubChem CID159744266
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameN-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
SMILESCCCCNC1c2ccccc2N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H22N2O2S/c1-3-4-13-19-18-14-9-5-7-11-16(14)20(2)23(21,22)17-12-8-6-10-15(17)18/h5-12,18-19H,3-4,13H2,1-2H3
InChIKeyNCVOOAUGHMKECI-UHFFFAOYSA-N
XLogP3.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine?
The IUPAC name of N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine (CID 159744266) is N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine.
What is the SMILES notation for N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine?
The canonical SMILES for N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine is CCCCNC1c2ccccc2N(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine?
The InChIKey is NCVOOAUGHMKECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-3-4-13-19-18-14-9-5-7-11-16(14)20(2)23(21,22)17-12-8-6-10-15(17)18/h5-12,18-19H,3-4,13H2,1-2H3.
What are the key properties of N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine?
N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine has a molecular weight of 330.45 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine is sourced from PubChem (CID 159744266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).