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

C20H22N2O3S — CID 9124765

IUPAC(4aR,7aS)-6,6-dioxo-4-phenyl-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(CCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1
InChIInChI=1S/C20H22N2O3S/c23-20-13-21(12-11-16-7-3-1-4-8-16)18-14-26(24,25)15-19(18)22(20)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2/t18-,19+/m1/s1
InChIKeyRSXRSWVXQCFUEL-MOPGFXCFSA-N
MW370.47 g/mol
LogP1.74
Rot. Bonds4

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

(4aR,7aS)-6,6-dioxo-4-phenyl-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 9124765) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (4aR,7aS)-6,6-dioxo-4-phenyl-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6,6-dioxo-4-phenyl-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID9124765
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(4aR,7aS)-6,6-dioxo-4-phenyl-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(CCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1
InChIInChI=1S/C20H22N2O3S/c23-20-13-21(12-11-16-7-3-1-4-8-16)18-14-26(24,25)15-19(18)22(20)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2/t18-,19+/m1/s1
InChIKeyRSXRSWVXQCFUEL-MOPGFXCFSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-6,6-dioxo-4-phenyl-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,7aR)-4-(3-methoxyphenyl)-6,6-dioxo-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42333031
1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 22694196
(4aR,7aS)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42345184
(4aS,7aS)-4-(3-chlorophenyl)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100892945
(4aR,7aR)-4-(4-bromophenyl)-1-[2-(4-fluorophenyl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 51491873
4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide
CID 45369986
(4aS,7aR)-4-(3-chloro-4-methylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997728
(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
(4aR,7aR)-4-(4-bromophenyl)-1-[2-(4-methoxyphenyl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 51491877
(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
(4aR,7aS)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100886978

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6,6-dioxo-4-phenyl-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of (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) is (4aR,7aS)-6,6-dioxo-4-phenyl-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aR,7aS)-6,6-dioxo-4-phenyl-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aR,7aS)-6,6-dioxo-4-phenyl-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is O=C1CN(CCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1.
What is the InChIKey of (4aR,7aS)-6,6-dioxo-4-phenyl-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is RSXRSWVXQCFUEL-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H22N2O3S/c23-20-13-21(12-11-16-7-3-1-4-8-16)18-14-26(24,25)15-19(18)22(20)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2/t18-,19+/m1/s1.
What are the key properties of (4aR,7aS)-6,6-dioxo-4-phenyl-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
(4aR,7aS)-6,6-dioxo-4-phenyl-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 370.47 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6,6-dioxo-4-phenyl-1-(2-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 9124765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).