(2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone

C18H26N2O3S — CID 78086513

IUPAC(2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
SMILESCCCN1CCN(C(=O)c2cc(C)ccc2C)C2CS(=O)(=O)CC21
InChIInChI=1S/C18H26N2O3S/c1-4-7-19-8-9-20(17-12-24(22,23)11-16(17)19)18(21)15-10-13(2)5-6-14(15)3/h5-6,10,16-17H,4,7-9,11-12H2,1-3H3
InChIKeyWYJBUHDRIJUBFG-UHFFFAOYSA-N
MW350.48 g/mol
LogP1.64
Rot. Bonds3

About (2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone

(2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone (PubChem CID 78086513) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
PubChem CID78086513
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name(2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone
SMILESCCCN1CCN(C(=O)c2cc(C)ccc2C)C2CS(=O)(=O)CC21
InChIInChI=1S/C18H26N2O3S/c1-4-7-19-8-9-20(17-12-24(22,23)11-16(17)19)18(21)15-10-13(2)5-6-14(15)3/h5-6,10,16-17H,4,7-9,11-12H2,1-3H3
InChIKeyWYJBUHDRIJUBFG-UHFFFAOYSA-N
XLogP1.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone?
The IUPAC name of (2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone (CID 78086513) is (2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone?
The canonical SMILES for (2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone is CCCN1CCN(C(=O)c2cc(C)ccc2C)C2CS(=O)(=O)CC21.
What is the InChIKey of (2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone?
The InChIKey is WYJBUHDRIJUBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-4-7-19-8-9-20(17-12-24(22,23)11-16(17)19)18(21)15-10-13(2)5-6-14(15)3/h5-6,10,16-17H,4,7-9,11-12H2,1-3H3.
What are the key properties of (2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone?
(2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone has a molecular weight of 350.48 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-(6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)methanone is sourced from PubChem (CID 78086513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).