ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate

C13H15NO4S2 — CID 99975659

IUPACethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate
SMILESCCOC(=O)N1c2ccccc2S[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C13H15NO4S2/c1-2-18-13(15)14-9-5-3-4-6-11(9)19-12-8-20(16,17)7-10(12)14/h3-6,10,12H,2,7-8H2,1H3/t10-,12+/m0/s1
InChIKeyXLZZRDWIADKFOT-CMPLNLGQSA-N
MW313.40 g/mol
LogP1.92
Rot. Bonds1

About ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate

ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate (PubChem CID 99975659) has the molecular formula C13H15NO4S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate
PubChem CID99975659
Molecular FormulaC13H15NO4S2
Molecular Weight313.40 g/mol
Exact Mass313.04
IUPAC Nameethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate
SMILESCCOC(=O)N1c2ccccc2S[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C13H15NO4S2/c1-2-18-13(15)14-9-5-3-4-6-11(9)19-12-8-20(16,17)7-10(12)14/h3-6,10,12H,2,7-8H2,1H3/t10-,12+/m0/s1
InChIKeyXLZZRDWIADKFOT-CMPLNLGQSA-N
XLogP1.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3aR,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-one
CID 99975353
ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate
CID 46894218
ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate
CID 101054336
ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate
CID 24947858
3-(2-ethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine;hydrobromide
CID 146051989
ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate
CID 101054338
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
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,6aS)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 39879640
2,2-dimethyl-N-[3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 43838443
N-[(3aR,6aR)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 7657620

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate?
The IUPAC name of ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate (CID 99975659) is ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate.
What is the SMILES notation for ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate?
The canonical SMILES for ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate is CCOC(=O)N1c2ccccc2S[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate?
The InChIKey is XLZZRDWIADKFOT-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H15NO4S2/c1-2-18-13(15)14-9-5-3-4-6-11(9)19-12-8-20(16,17)7-10(12)14/h3-6,10,12H,2,7-8H2,1H3/t10-,12+/m0/s1.
What are the key properties of ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate?
ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate is sourced from PubChem (CID 99975659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).