6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid

C19H22N2O5S — CID 142782407

IUPAC6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid
SMILESCN1c2ccccc2Nc2cc(OCCCCCC(=O)O)ccc2S1(=O)=O
InChIInChI=1S/C19H22N2O5S/c1-21-17-8-5-4-7-15(17)20-16-13-14(10-11-18(16)27(21,24)25)26-12-6-2-3-9-19(22)23/h4-5,7-8,10-11,13,20H,2-3,6,9,12H2,1H3,(H,22,23)
InChIKeyBZZQOFFRKBTISD-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.59
Rot. Bonds7

About 6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid

6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid (PubChem CID 142782407) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid.

Molecular Properties

Compound Name6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid
PubChem CID142782407
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid
SMILESCN1c2ccccc2Nc2cc(OCCCCCC(=O)O)ccc2S1(=O)=O
InChIInChI=1S/C19H22N2O5S/c1-21-17-8-5-4-7-15(17)20-16-13-14(10-11-18(16)27(21,24)25)26-12-6-2-3-9-19(22)23/h4-5,7-8,10-11,13,20H,2-3,6,9,12H2,1H3,(H,22,23)
InChIKeyBZZQOFFRKBTISD-UHFFFAOYSA-N
XLogP3.59
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

7-naphthalen-2-yloxyheptanoic acid
CID 39371628
9-phenoxynonanoic acid
CID 15887638
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
6-(1,2,2,4-tetramethylquinolin-6-yl)oxyhexanoic acid
CID 162352185
6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid
CID 142782384
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
6-(3,5-diphenylphenoxy)hexanoic acid
CID 18987245
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)heptanoic acid
CID 142431685
7-naphthalen-2-yloxyhept-1-en-2-ol;7-phenoxyheptanoic acid
CID 142555258

Frequently Asked Questions

What is the IUPAC name of 6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid?
The IUPAC name of 6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid (CID 142782407) is 6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid.
What is the SMILES notation for 6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid?
The canonical SMILES for 6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid is CN1c2ccccc2Nc2cc(OCCCCCC(=O)O)ccc2S1(=O)=O.
What is the InChIKey of 6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid?
The InChIKey is BZZQOFFRKBTISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-21-17-8-5-4-7-15(17)20-16-13-14(10-11-18(16)27(21,24)25)26-12-6-2-3-9-19(22)23/h4-5,7-8,10-11,13,20H,2-3,6,9,12H2,1H3,(H,22,23).
What are the key properties of 6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid?
6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid has a molecular weight of 390.46 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid is sourced from PubChem (CID 142782407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).