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

C17H23N3O5S — CID 70761854

IUPAC3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-ethyl-6-methylpyridin-2-one
SMILESCCn1c(C)ccc(C(=O)N2CCN(C(C)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)c1=O
InChIInChI=1S/C17H23N3O5S/c1-4-18-11(2)5-6-13(16(18)22)17(23)20-8-7-19(12(3)21)14-9-26(24,25)10-15(14)20/h5-6,14-15H,4,7-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyMGPHUJRABZHSIL-CABCVRRESA-N
MW381.45 g/mol
LogP-0.35
Rot. Bonds2

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

3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-ethyl-6-methylpyridin-2-one (PubChem CID 70761854) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 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]-1-ethyl-6-methylpyridin-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]-1-ethyl-6-methylpyridin-2-one
PubChem CID70761854
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-ethyl-6-methylpyridin-2-one
SMILESCCn1c(C)ccc(C(=O)N2CCN(C(C)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)c1=O
InChIInChI=1S/C17H23N3O5S/c1-4-18-11(2)5-6-13(16(18)22)17(23)20-8-7-19(12(3)21)14-9-26(24,25)10-15(14)20/h5-6,14-15H,4,7-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyMGPHUJRABZHSIL-CABCVRRESA-N
XLogP-0.35
TPSA96.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(4aS,7aR)-6,6-dioxo-4-(1H-pyrazole-5-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone
CID 133117911
1-ethyl-6-methyl-3-[(2R)-2-propyl-2,5-dihydropyrrole-1-carbonyl]pyridin-2-one
CID 126441341
1-[(4aS,7aR)-4-(5-methylpyrazine-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]ethanone
CID 133131858
1-ethyl-6-methyl-3-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyridin-2-one
CID 70717837
5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one
CID 70780776
3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
CID 70773007
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 70772567
4-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2H-isoquinolin-1-one
CID 133121834
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-ethoxyphenyl)methanone
CID 133129472
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 70732049
2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid
CID 70759677
(2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
CID 78086513

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]-1-ethyl-6-methylpyridin-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]-1-ethyl-6-methylpyridin-2-one (CID 70761854) is 3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-ethyl-6-methylpyridin-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]-1-ethyl-6-methylpyridin-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]-1-ethyl-6-methylpyridin-2-one is CCn1c(C)ccc(C(=O)N2CCN(C(C)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)c1=O.
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]-1-ethyl-6-methylpyridin-2-one?
The InChIKey is MGPHUJRABZHSIL-CABCVRRESA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-4-18-11(2)5-6-13(16(18)22)17(23)20-8-7-19(12(3)21)14-9-26(24,25)10-15(14)20/h5-6,14-15H,4,7-10H2,1-3H3/t14-,15+/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]-1-ethyl-6-methylpyridin-2-one?
3-[(4aR,7aS)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-ethyl-6-methylpyridin-2-one has a molecular weight of 381.45 g/mol, XLogP of -0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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]-1-ethyl-6-methylpyridin-2-one is sourced from PubChem (CID 70761854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).