1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone

C8H13NO3S — CID 130643268

IUPAC1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1
InChIInChI=1S/C8H13NO3S/c1-6(10)9-4-7-2-3-13(11,12)8(7)5-9/h7-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyKKPMGVAMZJJCTL-JGVFFNPUSA-N
MW203.26 g/mol
LogP-0.35
Rot. Bonds

About 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone

1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone (PubChem CID 130643268) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone
PubChem CID130643268
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1
InChIInChI=1S/C8H13NO3S/c1-6(10)9-4-7-2-3-13(11,12)8(7)5-9/h7-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyKKPMGVAMZJJCTL-JGVFFNPUSA-N
XLogP-0.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone with MolForge

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Related Compounds

1-(1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl)ethanone
CID 126758745
1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone
CID 136587791
(3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide
CID 136588124
ethane;1-(3-methylazetidin-1-yl)ethanone
CID 143998304
[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone
CID 126798892
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
CID 119032040
(3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide
CID 126797585
1-(3-cyclopentylpiperidin-1-yl)ethanone
CID 91592675
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
1-(3-fluoroazetidin-1-yl)ethanone
CID 89181336
1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanone
CID 70326972
tert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate
CID 167720841

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone?
The IUPAC name of 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone (CID 130643268) is 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone.
What is the SMILES notation for 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone?
The canonical SMILES for 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone is CC(=O)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone?
The InChIKey is KKPMGVAMZJJCTL-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-6(10)9-4-7-2-3-13(11,12)8(7)5-9/h7-8H,2-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone?
1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone has a molecular weight of 203.26 g/mol, XLogP of -0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 130643268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).