[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone

C16H22N2O5S2 — CID 133126289

IUPAC[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1
InChIInChI=1S/C16H22N2O5S2/c1-11-4-5-13(12(2)8-11)16(19)17-6-7-18(24(3,20)21)15-10-25(22,23)9-14(15)17/h4-5,8,14-15H,6-7,9-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyMRKANEXDUZAURY-CABCVRRESA-N
MW386.50 g/mol
LogP0.19
Rot. Bonds2

About [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone

[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 133126289) has the molecular formula C16H22N2O5S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone
PubChem CID133126289
Molecular FormulaC16H22N2O5S2
Molecular Weight386.50 g/mol
Exact Mass386.10
IUPAC Name[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1
InChIInChI=1S/C16H22N2O5S2/c1-11-4-5-13(12(2)8-11)16(19)17-6-7-18(24(3,20)21)15-10-25(22,23)9-14(15)17/h4-5,8,14-15H,6-7,9-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyMRKANEXDUZAURY-CABCVRRESA-N
XLogP0.19
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone (CID 133126289) is [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1.
What is the InChIKey of [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone?
The InChIKey is MRKANEXDUZAURY-CABCVRRESA-N. The full InChI is InChI=1S/C16H22N2O5S2/c1-11-4-5-13(12(2)8-11)16(19)17-6-7-18(24(3,20)21)15-10-25(22,23)9-14(15)17/h4-5,8,14-15H,6-7,9-10H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone?
[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone has a molecular weight of 386.50 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 133126289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).