9-acetyl-2-methylpyrrolo[3,4-b][1,4]benzothiazine-1,3-dione

C13H10N2O3S — CID 15681527

IUPAC9-acetyl-2-methylpyrrolo[3,4-b][1,4]benzothiazine-1,3-dione
SMILESCC(=O)n1c2c(=O)n(C)c(=O)c=2sc2ccccc21
InChIInChI=1S/C13H10N2O3S/c1-7(16)15-8-5-3-4-6-9(8)19-11-10(15)12(17)14(2)13(11)18/h3-6H,1-2H3
InChIKeyVOWDYSUNJHVDBD-UHFFFAOYSA-N
MW274.30 g/mol
LogP1.15
Rot. Bonds

About 9-acetyl-2-methylpyrrolo[3,4-b][1,4]benzothiazine-1,3-dione

9-acetyl-2-methylpyrrolo[3,4-b][1,4]benzothiazine-1,3-dione (PubChem CID 15681527) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 9-acetyl-2-methylpyrrolo[3,4-b][1,4]benzothiazine-1,3-dione.

Molecular Properties

Compound Name9-acetyl-2-methylpyrrolo[3,4-b][1,4]benzothiazine-1,3-dione
PubChem CID15681527
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name9-acetyl-2-methylpyrrolo[3,4-b][1,4]benzothiazine-1,3-dione
SMILESCC(=O)n1c2c(=O)n(C)c(=O)c=2sc2ccccc21
InChIInChI=1S/C13H10N2O3S/c1-7(16)15-8-5-3-4-6-9(8)19-11-10(15)12(17)14(2)13(11)18/h3-6H,1-2H3
InChIKeyVOWDYSUNJHVDBD-UHFFFAOYSA-N
XLogP1.15
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-acetyl-2-methylpyrrolo[3,4-b][1,4]benzothiazine-1,3-dione?
The IUPAC name of 9-acetyl-2-methylpyrrolo[3,4-b][1,4]benzothiazine-1,3-dione (CID 15681527) is 9-acetyl-2-methylpyrrolo[3,4-b][1,4]benzothiazine-1,3-dione.
What is the SMILES notation for 9-acetyl-2-methylpyrrolo[3,4-b][1,4]benzothiazine-1,3-dione?
The canonical SMILES for 9-acetyl-2-methylpyrrolo[3,4-b][1,4]benzothiazine-1,3-dione is CC(=O)n1c2c(=O)n(C)c(=O)c=2sc2ccccc21.
What is the InChIKey of 9-acetyl-2-methylpyrrolo[3,4-b][1,4]benzothiazine-1,3-dione?
The InChIKey is VOWDYSUNJHVDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c1-7(16)15-8-5-3-4-6-9(8)19-11-10(15)12(17)14(2)13(11)18/h3-6H,1-2H3.
What are the key properties of 9-acetyl-2-methylpyrrolo[3,4-b][1,4]benzothiazine-1,3-dione?
9-acetyl-2-methylpyrrolo[3,4-b][1,4]benzothiazine-1,3-dione has a molecular weight of 274.30 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-2-methylpyrrolo[3,4-b][1,4]benzothiazine-1,3-dione is sourced from PubChem (CID 15681527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).