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

C15H20N2O3S — CID 22690197

IUPAC(2S,4aR,7aS)-4-(3,4-dimethylphenyl)-2-methyl-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESCc1ccc(N2C(=O)[C@H](C)N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C
InChIInChI=1S/C15H20N2O3S/c1-9-4-5-12(6-10(9)2)17-14-8-21(19,20)7-13(14)16-11(3)15(17)18/h4-6,11,13-14,16H,7-8H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyKVKOJKZRUAOIAZ-YUTCNCBUSA-N
MW308.40 g/mol
LogP0.79
Rot. Bonds1

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

(2S,4aR,7aS)-4-(3,4-dimethylphenyl)-2-methyl-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (PubChem CID 22690197) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (2S,4aR,7aS)-4-(3,4-dimethylphenyl)-2-methyl-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(2S,4aR,7aS)-4-(3,4-dimethylphenyl)-2-methyl-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
PubChem CID22690197
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(2S,4aR,7aS)-4-(3,4-dimethylphenyl)-2-methyl-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESCc1ccc(N2C(=O)[C@H](C)N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C
InChIInChI=1S/C15H20N2O3S/c1-9-4-5-12(6-10(9)2)17-14-8-21(19,20)7-13(14)16-11(3)15(17)18/h4-6,11,13-14,16H,7-8H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyKVKOJKZRUAOIAZ-YUTCNCBUSA-N
XLogP0.79
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 ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4aR,7aS)-4-(3,4-dimethylphenyl)-2-methyl-6,6-dioxo-1,2,4a,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

(3aS,6aR)-3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223290
(3aR,6aR)-1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9196356
(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
(4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 50751959
(3aS,6aS)-3-(2-chlorophenyl)-1-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223324
(4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 50751884
(3aS,6aS)-3-(3,4-dimethylphenyl)-2-ethylsulfanyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883108
(3aR,6aS)-3-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9196350
(4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(4-propan-2-yloxyphenyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42271273
(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
N-[(3aS,6aS)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7711938
N-[(3aS,6aS)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 39741677

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,7aS)-4-(3,4-dimethylphenyl)-2-methyl-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The IUPAC name of (2S,4aR,7aS)-4-(3,4-dimethylphenyl)-2-methyl-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (CID 22690197) is (2S,4aR,7aS)-4-(3,4-dimethylphenyl)-2-methyl-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (2S,4aR,7aS)-4-(3,4-dimethylphenyl)-2-methyl-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (2S,4aR,7aS)-4-(3,4-dimethylphenyl)-2-methyl-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is Cc1ccc(N2C(=O)[C@H](C)N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C.
What is the InChIKey of (2S,4aR,7aS)-4-(3,4-dimethylphenyl)-2-methyl-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The InChIKey is KVKOJKZRUAOIAZ-YUTCNCBUSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-9-4-5-12(6-10(9)2)17-14-8-21(19,20)7-13(14)16-11(3)15(17)18/h4-6,11,13-14,16H,7-8H2,1-3H3/t11-,13+,14-/m0/s1.
What are the key properties of (2S,4aR,7aS)-4-(3,4-dimethylphenyl)-2-methyl-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
(2S,4aR,7aS)-4-(3,4-dimethylphenyl)-2-methyl-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one has a molecular weight of 308.40 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,7aS)-4-(3,4-dimethylphenyl)-2-methyl-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 22690197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).