1,4-dibenzyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

C20H22N2O3S — CID 102565775

IUPAC1,4-dibenzyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(Cc2ccccc2)C2CS(=O)(=O)CC2N1Cc1ccccc1
InChIInChI=1S/C20H22N2O3S/c23-20-13-21(11-16-7-3-1-4-8-16)18-14-26(24,25)15-19(18)22(20)12-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2
InChIKeyAEBCRLXBHYROOD-UHFFFAOYSA-N
MW370.47 g/mol
LogP1.70
Rot. Bonds4

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

1,4-dibenzyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 102565775) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 1,4-dibenzyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name1,4-dibenzyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID102565775
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name1,4-dibenzyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(Cc2ccccc2)C2CS(=O)(=O)CC2N1Cc1ccccc1
InChIInChI=1S/C20H22N2O3S/c23-20-13-21(11-16-7-3-1-4-8-16)18-14-26(24,25)15-19(18)22(20)12-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2
InChIKeyAEBCRLXBHYROOD-UHFFFAOYSA-N
XLogP1.70
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-(2-ethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 164663473
(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
(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,7aR)-1-benzyl-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332948
(4aS,7aS)-1-[(4-methoxyphenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100891038
(4aR,7aS)-6,6-dioxo-4-phenyl-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 9124765
(4aR,7aR)-6,6-dioxo-4-phenyl-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332847
(4aS,7aS)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 9124728
4-(3,5-dimethylphenyl)-1-[(3-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 75543455
4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 45370277
(4aS,7aR)-4-(4-ethylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997564
(4aS,7aS)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100891080

Frequently Asked Questions

What is the IUPAC name of 1,4-dibenzyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of 1,4-dibenzyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 102565775) is 1,4-dibenzyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for 1,4-dibenzyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for 1,4-dibenzyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is O=C1CN(Cc2ccccc2)C2CS(=O)(=O)CC2N1Cc1ccccc1.
What is the InChIKey of 1,4-dibenzyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is AEBCRLXBHYROOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c23-20-13-21(11-16-7-3-1-4-8-16)18-14-26(24,25)15-19(18)22(20)12-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2.
What are the key properties of 1,4-dibenzyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
1,4-dibenzyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 370.47 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibenzyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 102565775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).