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

C16H21N3O5S — CID 70720045

IUPAC3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCC(=O)N1CCN(C(=O)c2c(C)cc(C)[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H21N3O5S/c1-9-6-10(2)17-15(21)14(9)16(22)19-5-4-18(11(3)20)12-7-25(23,24)8-13(12)19/h6,12-13H,4-5,7-8H2,1-3H3,(H,17,21)/t12-,13+/m1/s1
InChIKeyCFWBWCGNDOBUBU-OLZOCXBDSA-N
MW367.43 g/mol
LogP-0.54
Rot. Bonds1

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

3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 70720045) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID70720045
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCC(=O)N1CCN(C(=O)c2c(C)cc(C)[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H21N3O5S/c1-9-6-10(2)17-15(21)14(9)16(22)19-5-4-18(11(3)20)12-7-25(23,24)8-13(12)19/h6,12-13H,4-5,7-8H2,1-3H3,(H,17,21)/t12-,13+/m1/s1
InChIKeyCFWBWCGNDOBUBU-OLZOCXBDSA-N
XLogP-0.54
TPSA107.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one (CID 70720045) is 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one is CC(=O)N1CCN(C(=O)c2c(C)cc(C)[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is CFWBWCGNDOBUBU-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-9-6-10(2)17-15(21)14(9)16(22)19-5-4-18(11(3)20)12-7-25(23,24)8-13(12)19/h6,12-13H,4-5,7-8H2,1-3H3,(H,17,21)/t12-,13+/m1/s1.
What are the key properties of 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 367.43 g/mol, XLogP of -0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 70720045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).