methyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate

C15H11NO4S — CID 23464484

IUPACmethyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)c1ccccc1NC2=O
InChIInChI=1S/C15H11NO4S/c1-20-15(18)9-6-7-10-13(8-9)21(19)12-5-3-2-4-11(12)16-14(10)17/h2-8H,1H3,(H,16,17)
InChIKeyUVHMNZGNZKDIQS-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.21
Rot. Bonds1

About methyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate

methyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate (PubChem CID 23464484) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is methyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
PubChem CID23464484
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Namemethyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)c1ccccc1NC2=O
InChIInChI=1S/C15H11NO4S/c1-20-15(18)9-6-7-10-13(8-9)21(19)12-5-3-2-4-11(12)16-14(10)17/h2-8H,1H3,(H,16,17)
InChIKeyUVHMNZGNZKDIQS-UHFFFAOYSA-N
XLogP2.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate with MolForge

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Related Compounds

Bis[4-acetamido-2-carbomethoxyphenyl]sulfone
CID 284815
Methyl 4-[(3-sulfamoylphenyl)carbamoyl]benzoate
CID 24854952
Methyl 2-{[2-(methylthio)benzoyl]amino}benzoate
CID 967699
Methyl 4-{[(2-anilino-2-oxoethyl)thio]methyl}benzoate
CID 734342
methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate
CID 3613662
4-Methyl-3-[[1-oxo-3-(phenylthio)propyl]amino]benzoic acid methyl ester
CID 808132
Methyl 4-[(4-sulfamoylphenyl)carbamoyl]benzoate
CID 9314416
Methyl 4-(4-oxo-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-2-yl)benzoate
CID 166630617
[2-[2-(Phenylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate
CID 2801933
methyl 6-oxo-1-sulfamoyl-5H-benzo[b][1,4]benzothiazepine-3-carboxylate
CID 12434891
11-Oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid 5,5-dioxide
CID 46371294
Methyl 4-methyl-3-{[2-(phenylsulfanyl)propanoyl]amino}benzoate
CID 2914876

Frequently Asked Questions

What is the IUPAC name of methyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate?
The IUPAC name of methyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate (CID 23464484) is methyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate.
What is the SMILES notation for methyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate?
The canonical SMILES for methyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate is COC(=O)c1ccc2c(c1)S(=O)c1ccccc1NC2=O.
What is the InChIKey of methyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate?
The InChIKey is UVHMNZGNZKDIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c1-20-15(18)9-6-7-10-13(8-9)21(19)12-5-3-2-4-11(12)16-14(10)17/h2-8H,1H3,(H,16,17).
What are the key properties of methyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate?
methyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate has a molecular weight of 301.32 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate is sourced from PubChem (CID 23464484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).