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

C13H16N2O4S — CID 11913858

IUPAC(4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESCOc1ccccc1N1CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C13H16N2O4S/c1-19-12-5-3-2-4-10(12)15-6-13(16)14-9-7-20(17,18)8-11(9)15/h2-5,9,11H,6-8H2,1H3,(H,14,16)/t9-,11-/m0/s1
InChIKeyNNOZIQQIBRXHFW-ONGXEEELSA-N
MW296.35 g/mol
LogP-0.20
Rot. Bonds2

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

(4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (PubChem CID 11913858) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
PubChem CID11913858
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESCOc1ccccc1N1CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C13H16N2O4S/c1-19-12-5-3-2-4-10(12)15-6-13(16)14-9-7-20(17,18)8-11(9)15/h2-5,9,11H,6-8H2,1H3,(H,14,16)/t9-,11-/m0/s1
InChIKeyNNOZIQQIBRXHFW-ONGXEEELSA-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,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,7aR)-6,6-dioxo-1-(4-phenoxyphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913848
(4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 98365698
(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
(4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913849
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4750076
(3aS,6aS)-3-(2-methoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223339
(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-(4-bromophenyl)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749566
(3aR,6aR)-1-ethyl-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 40921718
(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
(3aS,6aS)-3-(2-methoxyphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223347
2-ethylsulfanyl-3-(2-methoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839213

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (CID 11913858) is (4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is COc1ccccc1N1CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The InChIKey is NNOZIQQIBRXHFW-ONGXEEELSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-19-12-5-3-2-4-10(12)15-6-13(16)14-9-7-20(17,18)8-11(9)15/h2-5,9,11H,6-8H2,1H3,(H,14,16)/t9-,11-/m0/s1.
What are the key properties of (4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
(4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,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,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 11913858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).