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

C13H16N2O3S — CID 98365698

IUPAC(4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESCc1cccc(N2CC(=O)N[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C13H16N2O3S/c1-9-3-2-4-10(5-9)15-6-13(16)14-11-7-19(17,18)8-12(11)15/h2-5,11-12H,6-8H2,1H3,(H,14,16)/t11-,12+/m0/s1
InChIKeyMNTKIVYILPAECR-NWDGAFQWSA-N
MW280.35 g/mol
LogP0.10
Rot. Bonds1

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

(4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (PubChem CID 98365698) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is (4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
PubChem CID98365698
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name(4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESCc1cccc(N2CC(=O)N[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C13H16N2O3S/c1-9-3-2-4-10(5-9)15-6-13(16)14-11-7-19(17,18)8-12(11)15/h2-5,11-12H,6-8H2,1H3,(H,14,16)/t11-,12+/m0/s1
InChIKeyMNTKIVYILPAECR-NWDGAFQWSA-N
XLogP0.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one with MolForge

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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,7aR)-1-(3-chloro-4-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913792
4-(3-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
CID 117005447
(4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913839
(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
(4aS,7aR)-6,6-dioxo-1-(4-phenoxyphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913848
(4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913844
(4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913858
(4aS,7aR)-3,3-dimethyl-1-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-b]pyrazin-2-one
CID 22690179
(4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 50751728
4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 60703870
1-(3-bromophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749554

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (CID 98365698) is (4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is Cc1cccc(N2CC(=O)N[C@H]3CS(=O)(=O)C[C@H]32)c1.
What is the InChIKey of (4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The InChIKey is MNTKIVYILPAECR-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-9-3-2-4-10(5-9)15-6-13(16)14-11-7-19(17,18)8-12(11)15/h2-5,11-12H,6-8H2,1H3,(H,14,16)/t11-,12+/m0/s1.
What are the key properties of (4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
(4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one has a molecular weight of 280.35 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 98365698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).