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

C16H25N3O5S — CID 70707813

IUPAC[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
SMILESCOCCN1CCN(C(=O)c2cc(C(C)C)on2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H25N3O5S/c1-11(2)15-8-12(17-24-15)16(20)19-5-4-18(6-7-23-3)13-9-25(21,22)10-14(13)19/h8,11,13-14H,4-7,9-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyWWLKWWSDVZEGBN-KGLIPLIRSA-N
MW371.46 g/mol
LogP0.37
Rot. Bonds5

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

[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone (PubChem CID 70707813) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
PubChem CID70707813
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Name[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
SMILESCOCCN1CCN(C(=O)c2cc(C(C)C)on2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H25N3O5S/c1-11(2)15-8-12(17-24-15)16(20)19-5-4-18(6-7-23-3)13-9-25(21,22)10-14(13)19/h8,11,13-14H,4-7,9-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyWWLKWWSDVZEGBN-KGLIPLIRSA-N
XLogP0.37
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone (CID 70707813) is [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone is COCCN1CCN(C(=O)c2cc(C(C)C)on2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is WWLKWWSDVZEGBN-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-11(2)15-8-12(17-24-15)16(20)19-5-4-18(6-7-23-3)13-9-25(21,22)10-14(13)19/h8,11,13-14H,4-7,9-10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone?
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 371.46 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 70707813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).