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

C20H28N2O4S — CID 133120896

IUPAC1-[(4aS,7aR)-4-(3,5-dimethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
SMILESCc1cc(C)cc(C(=O)N2CCN(C(=O)CC(C)C)[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C20H28N2O4S/c1-13(2)7-19(23)21-5-6-22(18-12-27(25,26)11-17(18)21)20(24)16-9-14(3)8-15(4)10-16/h8-10,13,17-18H,5-7,11-12H2,1-4H3/t17-,18+/m0/s1
InChIKeyXOXKEJGHELHSKB-ZWKOTPCHSA-N
MW392.52 g/mol
LogP1.80
Rot. Bonds3

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

1-[(4aS,7aR)-4-(3,5-dimethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one (PubChem CID 133120896) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 1-[(4aS,7aR)-4-(3,5-dimethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-4-(3,5-dimethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
PubChem CID133120896
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name1-[(4aS,7aR)-4-(3,5-dimethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
SMILESCc1cc(C)cc(C(=O)N2CCN(C(=O)CC(C)C)[C@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C20H28N2O4S/c1-13(2)7-19(23)21-5-6-22(18-12-27(25,26)11-17(18)21)20(24)16-9-14(3)8-15(4)10-16/h8-10,13,17-18H,5-7,11-12H2,1-4H3/t17-,18+/m0/s1
InChIKeyXOXKEJGHELHSKB-ZWKOTPCHSA-N
XLogP1.80
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(4aR,7aS)-4-(furan-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one
CID 70781485
1-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 70752617
tert-butyl (4aS,7aR)-1-(3-methylbutanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
CID 124896372
1-[(4aS,7aR)-1-(furan-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 70729489
1-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 133133185
1-[(4aR,7aS)-6,6-dioxo-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 133114927
1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 133111055
[(4aS,7aR)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-hydroxyphenyl)methanone
CID 133115782
1-[(4aR,7aS)-1-(furan-3-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 133118481
4-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]benzonitrile
CID 70733057
5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one
CID 70780776
[4-(3,5-dimethylbenzoyl)-3-methylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 112811843

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-4-(3,5-dimethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(4aS,7aR)-4-(3,5-dimethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one (CID 133120896) is 1-[(4aS,7aR)-4-(3,5-dimethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-4-(3,5-dimethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-4-(3,5-dimethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one is Cc1cc(C)cc(C(=O)N2CCN(C(=O)CC(C)C)[C@H]3CS(=O)(=O)C[C@H]32)c1.
What is the InChIKey of 1-[(4aS,7aR)-4-(3,5-dimethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one?
The InChIKey is XOXKEJGHELHSKB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-13(2)7-19(23)21-5-6-22(18-12-27(25,26)11-17(18)21)20(24)16-9-14(3)8-15(4)10-16/h8-10,13,17-18H,5-7,11-12H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-4-(3,5-dimethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one?
1-[(4aS,7aR)-4-(3,5-dimethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one has a molecular weight of 392.52 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-4-(3,5-dimethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 133120896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).