(4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

C12H14N2O3S — CID 110139857

IUPAC(4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C(=O)Cc3cccs3)C[C@@H]2N1
InChIInChI=1S/C12H14N2O3S/c15-11-7-17-10-6-14(5-9(10)13-11)12(16)4-8-2-1-3-18-8/h1-3,9-10H,4-7H2,(H,13,15)/t9-,10-/m0/s1
InChIKeyAHBWVAUKPGITCY-UWVGGRQHSA-N
MW266.32 g/mol
LogP0.02
Rot. Bonds2

About (4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110139857) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is (4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110139857
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name(4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C(=O)Cc3cccs3)C[C@@H]2N1
InChIInChI=1S/C12H14N2O3S/c15-11-7-17-10-6-14(5-9(10)13-11)12(16)4-8-2-1-3-18-8/h1-3,9-10H,4-7H2,(H,13,15)/t9-,10-/m0/s1
InChIKeyAHBWVAUKPGITCY-UWVGGRQHSA-N
XLogP0.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone
CID 56866059
(4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139983
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 120660237
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 60719075
1-[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 97015555
(3S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 94917211
1-[(3R)-3-aminopyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119411974
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-thiophen-2-ylethanone
CID 102934064
1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid
CID 115918355
1-[(2S)-2-phenylmorpholin-4-yl]-2-thiophen-2-ylethanone
CID 51641442
3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155018

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (CID 110139857) is (4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(C(=O)Cc3cccs3)C[C@@H]2N1.
What is the InChIKey of (4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is AHBWVAUKPGITCY-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-11-7-17-10-6-14(5-9(10)13-11)12(16)4-8-2-1-3-18-8/h1-3,9-10H,4-7H2,(H,13,15)/t9-,10-/m0/s1.
What are the key properties of (4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 266.32 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110139857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).