2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one

C21H26N2O3S — CID 78084278

IUPAC2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2ccc3ccccc3c2)C2CS(=O)(=O)CC21
InChIInChI=1S/C21H26N2O3S/c1-15(2)21(24)23-10-9-22(19-13-27(25,26)14-20(19)23)12-16-7-8-17-5-3-4-6-18(17)11-16/h3-8,11,15,19-20H,9-10,12-14H2,1-2H3
InChIKeyICZFQNQYAYVQJT-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.31
Rot. Bonds3

About 2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one

2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one (PubChem CID 78084278) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
PubChem CID78084278
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2ccc3ccccc3c2)C2CS(=O)(=O)CC21
InChIInChI=1S/C21H26N2O3S/c1-15(2)21(24)23-10-9-22(19-13-27(25,26)14-20(19)23)12-16-7-8-17-5-3-4-6-18(17)11-16/h3-8,11,15,19-20H,9-10,12-14H2,1-2H3
InChIKeyICZFQNQYAYVQJT-UHFFFAOYSA-N
XLogP2.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one (CID 78084278) is 2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one is CC(C)C(=O)N1CCN(Cc2ccc3ccccc3c2)C2CS(=O)(=O)CC21.
What is the InChIKey of 2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one?
The InChIKey is ICZFQNQYAYVQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15(2)21(24)23-10-9-22(19-13-27(25,26)14-20(19)23)12-16-7-8-17-5-3-4-6-18(17)11-16/h3-8,11,15,19-20H,9-10,12-14H2,1-2H3.
What are the key properties of 2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one?
2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one has a molecular weight of 386.52 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(naphthalen-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one is sourced from PubChem (CID 78084278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).