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

C12H17N3O5S3 — CID 70707231

IUPAC[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCN(S(C)(=O)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)cs1
InChIInChI=1S/C12H17N3O5S3/c1-8-13-9(5-21-8)12(16)14-3-4-15(22(2,17)18)11-7-23(19,20)6-10(11)14/h5,10-11H,3-4,6-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyGYLOUQZJQPIVMY-WDEREUQCSA-N
MW379.49 g/mol
LogP-0.67
Rot. Bonds2

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

[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 70707231) has the molecular formula C12H17N3O5S3 and a molecular weight of 379.49 g/mol. Its IUPAC name is [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID70707231
Molecular FormulaC12H17N3O5S3
Molecular Weight379.49 g/mol
Exact Mass379.03
IUPAC Name[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCN(S(C)(=O)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)cs1
InChIInChI=1S/C12H17N3O5S3/c1-8-13-9(5-21-8)12(16)14-3-4-15(22(2,17)18)11-7-23(19,20)6-10(11)14/h5,10-11H,3-4,6-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyGYLOUQZJQPIVMY-WDEREUQCSA-N
XLogP-0.67
TPSA104.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 70707231) is [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCN(S(C)(=O)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)cs1.
What is the InChIKey of [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is GYLOUQZJQPIVMY-WDEREUQCSA-N. The full InChI is InChI=1S/C12H17N3O5S3/c1-8-13-9(5-21-8)12(16)14-3-4-15(22(2,17)18)11-7-23(19,20)6-10(11)14/h5,10-11H,3-4,6-7H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 379.49 g/mol, XLogP of -0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 70707231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).