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

C21H24N2O3S — CID 164663473

IUPAC1-benzyl-4-(2-ethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCCc1ccccc1N1C(=O)CN(Cc2ccccc2)C2CS(=O)(=O)CC21
InChIInChI=1S/C21H24N2O3S/c1-2-17-10-6-7-11-18(17)23-20-15-27(25,26)14-19(20)22(13-21(23)24)12-16-8-4-3-5-9-16/h3-11,19-20H,2,12-15H2,1H3
InChIKeyHYVFUSHQNRIFIW-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.26
Rot. Bonds4

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

1-benzyl-4-(2-ethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 164663473) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-benzyl-4-(2-ethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name1-benzyl-4-(2-ethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID164663473
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name1-benzyl-4-(2-ethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCCc1ccccc1N1C(=O)CN(Cc2ccccc2)C2CS(=O)(=O)CC21
InChIInChI=1S/C21H24N2O3S/c1-2-17-10-6-7-11-18(17)23-20-15-27(25,26)14-19(20)22(13-21(23)24)12-16-8-4-3-5-9-16/h3-11,19-20H,2,12-15H2,1H3
InChIKeyHYVFUSHQNRIFIW-UHFFFAOYSA-N
XLogP2.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dibenzyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 102565775
(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
(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-[(4-methoxyphenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100891038
(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)-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
1-(4-chlorophenyl)-3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 18888011
(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
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
(4aR,7aR)-4-(3-chlorophenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42346692
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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-ethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of 1-benzyl-4-(2-ethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 164663473) is 1-benzyl-4-(2-ethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for 1-benzyl-4-(2-ethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for 1-benzyl-4-(2-ethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is CCc1ccccc1N1C(=O)CN(Cc2ccccc2)C2CS(=O)(=O)CC21.
What is the InChIKey of 1-benzyl-4-(2-ethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is HYVFUSHQNRIFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-2-17-10-6-7-11-18(17)23-20-15-27(25,26)14-19(20)22(13-21(23)24)12-16-8-4-3-5-9-16/h3-11,19-20H,2,12-15H2,1H3.
What are the key properties of 1-benzyl-4-(2-ethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
1-benzyl-4-(2-ethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 384.50 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-ethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 164663473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).