1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one

C13H15NO3S2 — CID 99975353

IUPAC1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2S[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C13H15NO3S2/c1-2-13(15)14-9-5-3-4-6-11(9)18-12-8-19(16,17)7-10(12)14/h3-6,10,12H,2,7-8H2,1H3/t10-,12-/m0/s1
InChIKeyPVGVOZDTQAHQOP-JQWIXIFHSA-N
MW297.40 g/mol
LogP1.70
Rot. Bonds1

About 1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one

1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one (PubChem CID 99975353) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one
PubChem CID99975353
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Name1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2S[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C13H15NO3S2/c1-2-13(15)14-9-5-3-4-6-11(9)18-12-8-19(16,17)7-10(12)14/h3-6,10,12H,2,7-8H2,1H3/t10-,12-/m0/s1
InChIKeyPVGVOZDTQAHQOP-JQWIXIFHSA-N
XLogP1.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one with MolForge

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Related Compounds

ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate
CID 99975659
3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 5004802
3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide
CID 146051989
N-[(3aR,6aR)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 7529179
N-[(3aS,6aS)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39739779
2-methyl-N-[3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 43838457
N-[(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 7640048
N-[(3aS,6aS)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 39741366
N-[(3aR,6aR)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7658162
N-[(3aR,6aR)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 7711437
N-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 4577805
N-[(3aS,6aR)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 7711634

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one?
The IUPAC name of 1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one (CID 99975353) is 1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one.
What is the SMILES notation for 1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one?
The canonical SMILES for 1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one is CCC(=O)N1c2ccccc2S[C@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one?
The InChIKey is PVGVOZDTQAHQOP-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H15NO3S2/c1-2-13(15)14-9-5-3-4-6-11(9)18-12-8-19(16,17)7-10(12)14/h3-6,10,12H,2,7-8H2,1H3/t10-,12-/m0/s1.
What are the key properties of 1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one?
1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one has a molecular weight of 297.40 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one is sourced from PubChem (CID 99975353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).