[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone

C15H21N3O3S — CID 70772016

IUPAC[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone
SMILESCCCN1CCN(C(=O)c2cccnc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H21N3O3S/c1-2-6-17-7-8-18(14-11-22(20,21)10-13(14)17)15(19)12-4-3-5-16-9-12/h3-5,9,13-14H,2,6-8,10-11H2,1H3/t13-,14+/m1/s1
InChIKeySCMZXVNLHTZXNR-KGLIPLIRSA-N
MW323.42 g/mol
LogP0.41
Rot. Bonds3

About [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone

[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone (PubChem CID 70772016) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone
PubChem CID70772016
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone
SMILESCCCN1CCN(C(=O)c2cccnc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H21N3O3S/c1-2-6-17-7-8-18(14-11-22(20,21)10-13(14)17)15(19)12-4-3-5-16-9-12/h3-5,9,13-14H,2,6-8,10-11H2,1H3/t13-,14+/m1/s1
InChIKeySCMZXVNLHTZXNR-KGLIPLIRSA-N
XLogP0.41
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-hydroxyphenyl)methanone
CID 70762788
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 70749076
(1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 156604128
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 133130610
(2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
CID 78086513
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70754721
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 70734684
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone
CID 133110937
(2,5-dimethyl-1,3-oxazol-4-yl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
CID 78084524
[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-methylfuran-3-yl)methanone
CID 70746105
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 70710006
2H-benzotriazol-5-yl-(1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
CID 78081320

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone (CID 70772016) is [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone is CCCN1CCN(C(=O)c2cccnc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone?
The InChIKey is SCMZXVNLHTZXNR-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-2-6-17-7-8-18(14-11-22(20,21)10-13(14)17)15(19)12-4-3-5-16-9-12/h3-5,9,13-14H,2,6-8,10-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone?
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone has a molecular weight of 323.42 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 70772016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).