methyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate

C13H10N2O5S — CID 154613142

IUPACmethyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)c1cccn1S2(=O)=O
InChIInChI=1S/C13H10N2O5S/c1-20-13(17)8-4-5-11-9(7-8)14-12(16)10-3-2-6-15(10)21(11,18)19/h2-7H,1H3,(H,14,16)
InChIKeyCTCYQMRFQSGVGN-UHFFFAOYSA-N
MW306.30 g/mol
LogP1.08
Rot. Bonds1

About methyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate

methyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate (PubChem CID 154613142) has the molecular formula C13H10N2O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is methyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate
PubChem CID154613142
Molecular FormulaC13H10N2O5S
Molecular Weight306.30 g/mol
Exact Mass306.03
IUPAC Namemethyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)c1cccn1S2(=O)=O
InChIInChI=1S/C13H10N2O5S/c1-20-13(17)8-4-5-11-9(7-8)14-12(16)10-3-2-6-15(10)21(11,18)19/h2-7H,1H3,(H,14,16)
InChIKeyCTCYQMRFQSGVGN-UHFFFAOYSA-N
XLogP1.08
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate with MolForge

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Related Compounds

N-[3-(4-fluorophenyl)propyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 154613111
methyl 4-oxo-5,10-dihydropyrazolo[5,1-c][1,4]benzodiazepine-7-carboxylate
CID 118482054
methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
CID 13013925
methyl 3-methylidene-2-oxo-1H-indole-5-carboxylate
CID 59474018
methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 90209517
methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 5062203
methyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate
CID 54389733
methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 5000331
methyl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46371420
N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-ethyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 154613128
methyl (3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-2-oxo-1H-indole-6-carboxylate
CID 90209622
methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate
CID 102354495

Frequently Asked Questions

What is the IUPAC name of methyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate?
The IUPAC name of methyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate (CID 154613142) is methyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate.
What is the SMILES notation for methyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate?
The canonical SMILES for methyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)c1cccn1S2(=O)=O.
What is the InChIKey of methyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate?
The InChIKey is CTCYQMRFQSGVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S/c1-20-13(17)8-4-5-11-9(7-8)14-12(16)10-3-2-6-15(10)21(11,18)19/h2-7H,1H3,(H,14,16).
What are the key properties of methyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate?
methyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate has a molecular weight of 306.30 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylate is sourced from PubChem (CID 154613142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).