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

C18H24N2O3S — CID 51491662

IUPAC(4aR,7aR)-1-cyclohexyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(C2CCCCC2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1
InChIInChI=1S/C18H24N2O3S/c21-18-11-19(14-7-3-1-4-8-14)16-12-24(22,23)13-17(16)20(18)15-9-5-2-6-10-15/h2,5-6,9-10,14,16-17H,1,3-4,7-8,11-13H2/t16-,17-/m0/s1
InChIKeyRGXZDZTXWBDTMP-IRXDYDNUSA-N
MW348.47 g/mol
LogP1.83
Rot. Bonds2

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

(4aR,7aR)-1-cyclohexyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 51491662) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is (4aR,7aR)-1-cyclohexyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-1-cyclohexyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID51491662
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name(4aR,7aR)-1-cyclohexyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(C2CCCCC2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1
InChIInChI=1S/C18H24N2O3S/c21-18-11-19(14-7-3-1-4-8-14)16-12-24(22,23)13-17(16)20(18)15-9-5-2-6-10-15/h2,5-6,9-10,14,16-17H,1,3-4,7-8,11-13H2/t16-,17-/m0/s1
InChIKeyRGXZDZTXWBDTMP-IRXDYDNUSA-N
XLogP1.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4aR,7aS)-4-(3-chlorophenyl)-1-cyclohexyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 51491951
(4aS,7aR)-1-cyclohexyl-4-(4-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997495
(4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 50751728
(4aS,7aR)-1-cycloheptyl-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 50751959
(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
1-butyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 22694196
(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
(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,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
6,6-dioxo-1-phenyl-4-[3-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 164663500
(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-methylphenyl)-6,6-dioxo-1-[(1R)-1-phenylethyl]-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997500

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-1-cyclohexyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aR,7aR)-1-cyclohexyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 51491662) is (4aR,7aR)-1-cyclohexyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aR,7aR)-1-cyclohexyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aR,7aR)-1-cyclohexyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is O=C1CN(C2CCCCC2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1.
What is the InChIKey of (4aR,7aR)-1-cyclohexyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is RGXZDZTXWBDTMP-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H24N2O3S/c21-18-11-19(14-7-3-1-4-8-14)16-12-24(22,23)13-17(16)20(18)15-9-5-2-6-10-15/h2,5-6,9-10,14,16-17H,1,3-4,7-8,11-13H2/t16-,17-/m0/s1.
What are the key properties of (4aR,7aR)-1-cyclohexyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
(4aR,7aR)-1-cyclohexyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 348.47 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-1-cyclohexyl-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 51491662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).