6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

C19H17F3N2O3S — CID 164663500

IUPAC6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(c2ccccc2)C2CS(=O)(=O)CC2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O3S/c20-19(21,22)13-5-4-8-15(9-13)24-17-12-28(26,27)11-16(17)23(10-18(24)25)14-6-2-1-3-7-14/h1-9,16-17H,10-12H2
InChIKeyNUTLRUABANDINA-UHFFFAOYSA-N
MW410.42 g/mol
LogP2.72
Rot. Bonds2

About 6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 164663500) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is 6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID164663500
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(c2ccccc2)C2CS(=O)(=O)CC2N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O3S/c20-19(21,22)13-5-4-8-15(9-13)24-17-12-28(26,27)11-16(17)23(10-18(24)25)14-6-2-1-3-7-14/h1-9,16-17H,10-12H2
InChIKeyNUTLRUABANDINA-UHFFFAOYSA-N
XLogP2.72
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-dioxo-1-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 2941826
(3aR,6aS)-3-(2-methylphenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1415424
(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1236419
1-(3,4-dichlorophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 3677073
(3aR,6aR)-1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40836305
1-(3-nitrophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 18888004
(4aR,7aR)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 9124762
(3aR,6aR)-1-(2-methoxyethyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41025042
(4aS,7aS)-1-benzyl-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332956
(4aS,7aS)-4-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100886861
(4aS,7aR)-1-benzyl-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332948
(2R)-2-(4-chlorophenyl)-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1269424

Frequently Asked Questions

What is the IUPAC name of 6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of 6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 164663500) is 6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for 6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for 6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is O=C1CN(c2ccccc2)C2CS(=O)(=O)CC2N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is NUTLRUABANDINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3S/c20-19(21,22)13-5-4-8-15(9-13)24-17-12-28(26,27)11-16(17)23(10-18(24)25)14-6-2-1-3-7-14/h1-9,16-17H,10-12H2.
What are the key properties of 6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 410.42 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 164663500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).