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

C17H23N3O5S — CID 70766395

IUPAC3-[(4aR,7aS)-1-butanoyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one
SMILESCCCC(=O)N1CCN(C(=O)c2cccn(C)c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H23N3O5S/c1-3-5-15(21)19-8-9-20(14-11-26(24,25)10-13(14)19)17(23)12-6-4-7-18(2)16(12)22/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyYQOSIUTYAUPTSK-KGLIPLIRSA-N
MW381.45 g/mol
LogP-0.36
Rot. Bonds3

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

3-[(4aR,7aS)-1-butanoyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one (PubChem CID 70766395) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-[(4aR,7aS)-1-butanoyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(4aR,7aS)-1-butanoyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one
PubChem CID70766395
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name3-[(4aR,7aS)-1-butanoyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one
SMILESCCCC(=O)N1CCN(C(=O)c2cccn(C)c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H23N3O5S/c1-3-5-15(21)19-8-9-20(14-11-26(24,25)10-13(14)19)17(23)12-6-4-7-18(2)16(12)22/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyYQOSIUTYAUPTSK-KGLIPLIRSA-N
XLogP-0.36
TPSA96.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aS)-1-butanoyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one?
The IUPAC name of 3-[(4aR,7aS)-1-butanoyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one (CID 70766395) is 3-[(4aR,7aS)-1-butanoyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[(4aR,7aS)-1-butanoyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[(4aR,7aS)-1-butanoyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one is CCCC(=O)N1CCN(C(=O)c2cccn(C)c2=O)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 3-[(4aR,7aS)-1-butanoyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one?
The InChIKey is YQOSIUTYAUPTSK-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-3-5-15(21)19-8-9-20(14-11-26(24,25)10-13(14)19)17(23)12-6-4-7-18(2)16(12)22/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 3-[(4aR,7aS)-1-butanoyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one?
3-[(4aR,7aS)-1-butanoyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one has a molecular weight of 381.45 g/mol, XLogP of -0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aS)-1-butanoyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1-methylpyridin-2-one is sourced from PubChem (CID 70766395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).