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

C13H16N2O4S — CID 22690170

IUPAC(4aR,7aS)-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESCOc1cccc(N2C(=O)CN[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C13H16N2O4S/c1-19-10-4-2-3-9(5-10)15-12-8-20(17,18)7-11(12)14-6-13(15)16/h2-5,11-12,14H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyDHVRMBQGISZYFN-NEPJUHHUSA-N
MW296.35 g/mol
LogP-0.20
Rot. Bonds2

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

(4aR,7aS)-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (PubChem CID 22690170) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (4aR,7aS)-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
PubChem CID22690170
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(4aR,7aS)-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESCOc1cccc(N2C(=O)CN[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C13H16N2O4S/c1-19-10-4-2-3-9(5-10)15-12-8-20(17,18)7-11(12)14-6-13(15)16/h2-5,11-12,14H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyDHVRMBQGISZYFN-NEPJUHHUSA-N
XLogP-0.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4aR,7aS)-4-(4-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 22690171
(3aR,6aS)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022688
(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 6560011
(3aS,6aR)-3-(3-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7283170
3-(3-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 3152855
(3aR,6aR)-3-(3-methoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223408
(4aS,7aS)-1-benzyl-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332956
(4aS,7aR)-1-benzyl-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332948
(2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 22690235
(4aR,7aS)-1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332977
(3aS,6aR)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 1281657
(3aS,6aS)-1-(3-methoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7824730

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aR,7aS)-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (CID 22690170) is (4aR,7aS)-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aR,7aS)-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is COc1cccc(N2C(=O)CN[C@@H]3CS(=O)(=O)C[C@@H]32)c1.
What is the InChIKey of (4aR,7aS)-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The InChIKey is DHVRMBQGISZYFN-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-19-10-4-2-3-9(5-10)15-12-8-20(17,18)7-11(12)14-6-13(15)16/h2-5,11-12,14H,6-8H2,1H3/t11-,12+/m1/s1.
What are the key properties of (4aR,7aS)-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
(4aR,7aS)-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one has a molecular weight of 296.35 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 22690170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).