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

C15H20N2O3S — CID 22690179

IUPAC(4aS,7aR)-3,3-dimethyl-1-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-b]pyrazin-2-one
SMILESCc1cccc(N2C(=O)C(C)(C)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C15H20N2O3S/c1-10-5-4-6-11(7-10)17-13-9-21(19,20)8-12(13)16-15(2,3)14(17)18/h4-7,12-13,16H,8-9H2,1-3H3/t12-,13+/m1/s1
InChIKeyILQZYJLZTHETBI-OLZOCXBDSA-N
MW308.40 g/mol
LogP0.88
Rot. Bonds1

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

(4aS,7aR)-3,3-dimethyl-1-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-b]pyrazin-2-one (PubChem CID 22690179) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (4aS,7aR)-3,3-dimethyl-1-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-b]pyrazin-2-one.

Molecular Properties

Compound Name(4aS,7aR)-3,3-dimethyl-1-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-b]pyrazin-2-one
PubChem CID22690179
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(4aS,7aR)-3,3-dimethyl-1-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-b]pyrazin-2-one
SMILESCc1cccc(N2C(=O)C(C)(C)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C15H20N2O3S/c1-10-5-4-6-11(7-10)17-13-9-21(19,20)8-12(13)16-15(2,3)14(17)18/h4-7,12-13,16H,8-9H2,1-3H3/t12-,13+/m1/s1
InChIKeyILQZYJLZTHETBI-OLZOCXBDSA-N
XLogP0.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 4749554
(3aR,6aR)-1-(3,4-dimethylphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223396
(3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
CID 99975951
(4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 98365698
(3aR,6aR)-3-(2-methylphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1306264
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CID 4750079
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CID 117005447
(3aS,6aR)-3-(2-chlorophenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1304403
(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
(3aS,6aS)-3-(2-methoxyphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
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CID 40817598

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-3,3-dimethyl-1-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-b]pyrazin-2-one?
The IUPAC name of (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) is (4aS,7aR)-3,3-dimethyl-1-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-b]pyrazin-2-one.
What is the SMILES notation for (4aS,7aR)-3,3-dimethyl-1-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-b]pyrazin-2-one?
The canonical SMILES for (4aS,7aR)-3,3-dimethyl-1-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-b]pyrazin-2-one is Cc1cccc(N2C(=O)C(C)(C)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1.
What is the InChIKey of (4aS,7aR)-3,3-dimethyl-1-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-b]pyrazin-2-one?
The InChIKey is ILQZYJLZTHETBI-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10-5-4-6-11(7-10)17-13-9-21(19,20)8-12(13)16-15(2,3)14(17)18/h4-7,12-13,16H,8-9H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (4aS,7aR)-3,3-dimethyl-1-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-b]pyrazin-2-one?
(4aS,7aR)-3,3-dimethyl-1-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-b]pyrazin-2-one has a molecular weight of 308.40 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-3,3-dimethyl-1-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-b]pyrazin-2-one is sourced from PubChem (CID 22690179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).