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

C17H26N2O4S — CID 70709358

IUPAC[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)o1
InChIInChI=1S/C17H26N2O4S/c1-11(2)8-18-5-6-19(16-10-24(21,22)9-15(16)18)17(20)14-7-12(3)23-13(14)4/h7,11,15-16H,5-6,8-10H2,1-4H3/t15-,16+/m1/s1
InChIKeyPLOXFWQRIFJMIF-CVEARBPZSA-N
MW354.47 g/mol
LogP1.48
Rot. Bonds3

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

[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 70709358) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
PubChem CID70709358
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)o1
InChIInChI=1S/C17H26N2O4S/c1-11(2)8-18-5-6-19(16-10-24(21,22)9-15(16)18)17(20)14-7-12(3)23-13(14)4/h7,11,15-16H,5-6,8-10H2,1-4H3/t15-,16+/m1/s1
InChIKeyPLOXFWQRIFJMIF-CVEARBPZSA-N
XLogP1.48
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethylfuran-3-yl)methanone (CID 70709358) is [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)N2CCN(CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)o1.
What is the InChIKey of [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is PLOXFWQRIFJMIF-CVEARBPZSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-11(2)8-18-5-6-19(16-10-24(21,22)9-15(16)18)17(20)14-7-12(3)23-13(14)4/h7,11,15-16H,5-6,8-10H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethylfuran-3-yl)methanone?
[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 354.47 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 70709358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).