2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide

C13H9BrN2O4S2 — CID 154848375

IUPAC2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide
SMILESO=C1CS(=O)(=O)c2cc(NC(=O)c3ccsc3Br)ccc2N1
InChIInChI=1S/C13H9BrN2O4S2/c14-12-8(3-4-21-12)13(18)15-7-1-2-9-10(5-7)22(19,20)6-11(17)16-9/h1-5H,6H2,(H,15,18)(H,16,17)
InChIKeyYWBAWRNDULFXPH-UHFFFAOYSA-N
MW401.26 g/mol
LogP2.49
Rot. Bonds2

About 2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide

2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide (PubChem CID 154848375) has the molecular formula C13H9BrN2O4S2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide
PubChem CID154848375
Molecular FormulaC13H9BrN2O4S2
Molecular Weight401.26 g/mol
Exact Mass399.92
IUPAC Name2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide
SMILESO=C1CS(=O)(=O)c2cc(NC(=O)c3ccsc3Br)ccc2N1
InChIInChI=1S/C13H9BrN2O4S2/c14-12-8(3-4-21-12)13(18)15-7-1-2-9-10(5-7)22(19,20)6-11(17)16-9/h1-5H,6H2,(H,15,18)(H,16,17)
InChIKeyYWBAWRNDULFXPH-UHFFFAOYSA-N
XLogP2.49
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide
CID 138056946
2-(1-ethenylcyclohexyl)-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)acetamide
CID 166256774
1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea
CID 167876709
1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid
CID 83824898
2-bromo-N-thiophen-3-ylthiophene-3-carboxamide
CID 164662365
4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide
CID 167925519
6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 59150138
2-bromo-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzamide
CID 27555740
N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide
CID 55965676
2-bromo-N-(2-hydroxy-5-methylphenyl)thiophene-3-carboxamide
CID 18422383
4-amino-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzamide
CID 43696909
4-bromo-2-fluoro-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)benzamide
CID 154848500

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide?
The IUPAC name of 2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide (CID 154848375) is 2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide.
What is the SMILES notation for 2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide?
The canonical SMILES for 2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide is O=C1CS(=O)(=O)c2cc(NC(=O)c3ccsc3Br)ccc2N1.
What is the InChIKey of 2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide?
The InChIKey is YWBAWRNDULFXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O4S2/c14-12-8(3-4-21-12)13(18)15-7-1-2-9-10(5-7)22(19,20)6-11(17)16-9/h1-5H,6H2,(H,15,18)(H,16,17).
What are the key properties of 2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide?
2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide has a molecular weight of 401.26 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide is sourced from PubChem (CID 154848375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).