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

C18H27N3O4S — CID 70766375

IUPAC3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one
SMILESCCCN1CCN(C(=O)c2cc(C)c(C)n(C)c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H27N3O4S/c1-5-6-20-7-8-21(16-11-26(24,25)10-15(16)20)18(23)14-9-12(2)13(3)19(4)17(14)22/h9,15-16H,5-8,10-11H2,1-4H3/t15-,16+/m1/s1
InChIKeyQGPGBFKVMJMSPD-CVEARBPZSA-N
MW381.50 g/mol
LogP0.34
Rot. Bonds3

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

3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one (PubChem CID 70766375) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 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]-1,5,6-trimethylpyridin-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]-1,5,6-trimethylpyridin-2-one
PubChem CID70766375
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one
SMILESCCCN1CCN(C(=O)c2cc(C)c(C)n(C)c2=O)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H27N3O4S/c1-5-6-20-7-8-21(16-11-26(24,25)10-15(16)20)18(23)14-9-12(2)13(3)19(4)17(14)22/h9,15-16H,5-8,10-11H2,1-4H3/t15-,16+/m1/s1
InChIKeyQGPGBFKVMJMSPD-CVEARBPZSA-N
XLogP0.34
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-1,5,6-trimethylpyridin-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]-1,5,6-trimethylpyridin-2-one (CID 70766375) is 3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-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]-1,5,6-trimethylpyridin-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]-1,5,6-trimethylpyridin-2-one is CCCN1CCN(C(=O)c2cc(C)c(C)n(C)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]-1,5,6-trimethylpyridin-2-one?
The InChIKey is QGPGBFKVMJMSPD-CVEARBPZSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-5-6-20-7-8-21(16-11-26(24,25)10-15(16)20)18(23)14-9-12(2)13(3)19(4)17(14)22/h9,15-16H,5-8,10-11H2,1-4H3/t15-,16+/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]-1,5,6-trimethylpyridin-2-one?
3-[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-1,5,6-trimethylpyridin-2-one has a molecular weight of 381.50 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]-1,5,6-trimethylpyridin-2-one is sourced from PubChem (CID 70766375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).