(4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one

C13H14N2O5S — CID 11913811

IUPAC(4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(c2ccc3c(c2)OCO3)[C@H]2CS(=O)(=O)C[C@H]2N1
InChIInChI=1S/C13H14N2O5S/c16-13-4-15(10-6-21(17,18)5-9(10)14-13)8-1-2-11-12(3-8)20-7-19-11/h1-3,9-10H,4-7H2,(H,14,16)/t9-,10+/m1/s1
InChIKeyGZEYUJUPGNSSHI-ZJUUUORDSA-N
MW310.33 g/mol
LogP-0.48
Rot. Bonds1

About (4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one

(4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (PubChem CID 11913811) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is (4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
PubChem CID11913811
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name(4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(c2ccc3c(c2)OCO3)[C@H]2CS(=O)(=O)C[C@H]2N1
InChIInChI=1S/C13H14N2O5S/c16-13-4-15(10-6-21(17,18)5-9(10)14-13)8-1-2-11-12(3-8)20-7-19-11/h1-3,9-10H,4-7H2,(H,14,16)/t9-,10+/m1/s1
InChIKeyGZEYUJUPGNSSHI-ZJUUUORDSA-N
XLogP-0.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913849
(4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 98365698
(4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913844
1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione
CID 64959422
(4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913858
4-(1,3-benzodioxol-5-yl)morpholine-2,6-dione
CID 55237902
N-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 4904572
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylpiperazine-2,5-dione
CID 64957687
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one
CID 117026793
(4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 9124728
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521
6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione
CID 45041096

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (CID 11913811) is (4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is O=C1CN(c2ccc3c(c2)OCO3)[C@H]2CS(=O)(=O)C[C@H]2N1.
What is the InChIKey of (4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The InChIKey is GZEYUJUPGNSSHI-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H14N2O5S/c16-13-4-15(10-6-21(17,18)5-9(10)14-13)8-1-2-11-12(3-8)20-7-19-11/h1-3,9-10H,4-7H2,(H,14,16)/t9-,10+/m1/s1.
What are the key properties of (4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
(4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one has a molecular weight of 310.33 g/mol, XLogP of -0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 11913811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).