1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone

C11H20N2O4S — CID 165460067

IUPAC1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC2C(CN)(CCCS2(=O)=O)C1
InChIInChI=1S/C11H20N2O4S/c1-17-6-10(14)13-5-9-11(7-12,8-13)3-2-4-18(9,15)16/h9H,2-8,12H2,1H3
InChIKeySYQCATDCPUCSKX-UHFFFAOYSA-N
MW276.36 g/mol
LogP-1.00
Rot. Bonds3

About 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone

1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone (PubChem CID 165460067) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone
PubChem CID165460067
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC2C(CN)(CCCS2(=O)=O)C1
InChIInChI=1S/C11H20N2O4S/c1-17-6-10(14)13-5-9-11(7-12,8-13)3-2-4-18(9,15)16/h9H,2-8,12H2,1H3
InChIKeySYQCATDCPUCSKX-UHFFFAOYSA-N
XLogP-1.00
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone
CID 165452326
1-(4-amino-3,3-dimethylpyrrolidin-1-yl)-2-methoxyethanone
CID 131141980
1-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone
CID 165462985
1-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-methoxyethanone
CID 54872234
1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone
CID 97379513
1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone
CID 129497799
2-methoxy-1-(3-methoxy-3-methylpiperidin-1-yl)ethanone
CID 107395939
1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 130657748
1-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-2-methoxyethanone
CID 81172336
1-[(3aR,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one
CID 129499323
1-[3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2-methoxyphenyl)ethanone
CID 137345815
2-methoxy-1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 129351165

Frequently Asked Questions

What is the IUPAC name of 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone?
The IUPAC name of 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone (CID 165460067) is 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone is COCC(=O)N1CC2C(CN)(CCCS2(=O)=O)C1.
What is the InChIKey of 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone?
The InChIKey is SYQCATDCPUCSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-17-6-10(14)13-5-9-11(7-12,8-13)3-2-4-18(9,15)16/h9H,2-8,12H2,1H3.
What are the key properties of 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone?
1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone has a molecular weight of 276.36 g/mol, XLogP of -1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone is sourced from PubChem (CID 165460067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).