3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one

C15H21N3O4S — CID 70768681

IUPAC3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one
SMILESCCCN1CCN(C(=O)c2ccc[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H21N3O4S/c1-2-6-17-7-8-18(13-10-23(21,22)9-12(13)17)15(20)11-4-3-5-16-14(11)19/h3-5,12-13H,2,6-10H2,1H3,(H,16,19)/t12-,13+/m1/s1
InChIKeyFPOXZBLHEGXROI-OLZOCXBDSA-N
MW339.42 g/mol
LogP-0.29
Rot. Bonds3

About 3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one

3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one (PubChem CID 70768681) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one
PubChem CID70768681
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one
SMILESCCCN1CCN(C(=O)c2ccc[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H21N3O4S/c1-2-6-17-7-8-18(13-10-23(21,22)9-12(13)17)15(20)11-4-3-5-16-14(11)19/h3-5,12-13H,2,6-10H2,1H3,(H,16,19)/t12-,13+/m1/s1
InChIKeyFPOXZBLHEGXROI-OLZOCXBDSA-N
XLogP-0.29
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one (CID 70768681) is 3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one is CCCN1CCN(C(=O)c2ccc[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one?
The InChIKey is FPOXZBLHEGXROI-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-2-6-17-7-8-18(13-10-23(21,22)9-12(13)17)15(20)11-4-3-5-16-14(11)19/h3-5,12-13H,2,6-10H2,1H3,(H,16,19)/t12-,13+/m1/s1.
What are the key properties of 3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one?
3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one has a molecular weight of 339.42 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 70768681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).