4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate

C18H20ClN2O3S- — CID 163425855

IUPAC4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate
SMILESCN1c2ccccc2C(NCCCC[O-])c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C18H20ClN2O3S/c1-21-16-7-3-2-6-14(16)18(20-10-4-5-11-22)15-9-8-13(19)12-17(15)25(21,23)24/h2-3,6-9,12,18,20H,4-5,10-11H2,1H3/q-1
InChIKeyAMLWMGOGQODELI-UHFFFAOYSA-N
MW379.89 g/mol
LogP2.30
Rot. Bonds5

About 4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate

4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate (PubChem CID 163425855) has the molecular formula C18H20ClN2O3S- and a molecular weight of 379.89 g/mol. Its IUPAC name is 4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate.

Molecular Properties

Compound Name4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate
PubChem CID163425855
Molecular FormulaC18H20ClN2O3S-
Molecular Weight379.89 g/mol
Exact Mass379.09
IUPAC Name4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate
SMILESCN1c2ccccc2C(NCCCC[O-])c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C18H20ClN2O3S/c1-21-16-7-3-2-6-14(16)18(20-10-4-5-11-22)15-9-8-13(19)12-17(15)25(21,23)24/h2-3,6-9,12,18,20H,4-5,10-11H2,1H3/q-1
InChIKeyAMLWMGOGQODELI-UHFFFAOYSA-N
XLogP2.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate 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
sodium 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
CID 22734988
3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 159309207
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
N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
CID 159744266
5-[[(11R)-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl]amino]-2,2,3,3,4,4,5,5-octadeuteriopentanoic acid
CID 169445656
carbon dioxide;6-methyl-11-(octylamino)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-3-ol
CID 158253637
N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287111
3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126712998
3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287115
3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 123564075

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate?
The IUPAC name of 4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate (CID 163425855) is 4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate.
What is the SMILES notation for 4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate?
The canonical SMILES for 4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate is CN1c2ccccc2C(NCCCC[O-])c2ccc(Cl)cc2S1(=O)=O.
What is the InChIKey of 4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate?
The InChIKey is AMLWMGOGQODELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN2O3S/c1-21-16-7-3-2-6-14(16)18(20-10-4-5-11-22)15-9-8-13(19)12-17(15)25(21,23)24/h2-3,6-9,12,18,20H,4-5,10-11H2,1H3/q-1.
What are the key properties of 4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate?
4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate has a molecular weight of 379.89 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate is sourced from PubChem (CID 163425855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).