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

C16H22N2O3S — CID 146121377

IUPAC4-(4-methylphenyl)-6,6-dioxo-1-propan-2-yl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCc1ccc(N2C(=O)CN(C(C)C)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C16H22N2O3S/c1-11(2)17-8-16(19)18(13-6-4-12(3)5-7-13)15-10-22(20,21)9-14(15)17/h4-7,11,14-15H,8-10H2,1-3H3
InChIKeyXOOOLMUAHZSECT-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.22
Rot. Bonds2

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

4-(4-methylphenyl)-6,6-dioxo-1-propan-2-yl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 146121377) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6,6-dioxo-1-propan-2-yl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-6,6-dioxo-1-propan-2-yl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID146121377
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name4-(4-methylphenyl)-6,6-dioxo-1-propan-2-yl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCc1ccc(N2C(=O)CN(C(C)C)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C16H22N2O3S/c1-11(2)17-8-16(19)18(13-6-4-12(3)5-7-13)15-10-22(20,21)9-14(15)17/h4-7,11,14-15H,8-10H2,1-3H3
InChIKeyXOOOLMUAHZSECT-UHFFFAOYSA-N
XLogP1.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 50751884
(4aS,7aR)-4-(4-chlorophenyl)-6,6-dioxo-1-(1-phenylethyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 50752014
(4aS,7aR)-1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 51710740
(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,7aR)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42271223
(3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223366
(3aR,6aR)-3-(3-chlorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1302370
(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997678
4-(4-methoxyphenyl)-1-(2-methylpropyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 45369916
(3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 7119573

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-6,6-dioxo-1-propan-2-yl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of 4-(4-methylphenyl)-6,6-dioxo-1-propan-2-yl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 146121377) is 4-(4-methylphenyl)-6,6-dioxo-1-propan-2-yl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for 4-(4-methylphenyl)-6,6-dioxo-1-propan-2-yl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for 4-(4-methylphenyl)-6,6-dioxo-1-propan-2-yl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is Cc1ccc(N2C(=O)CN(C(C)C)C3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 4-(4-methylphenyl)-6,6-dioxo-1-propan-2-yl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is XOOOLMUAHZSECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-11(2)17-8-16(19)18(13-6-4-12(3)5-7-13)15-10-22(20,21)9-14(15)17/h4-7,11,14-15H,8-10H2,1-3H3.
What are the key properties of 4-(4-methylphenyl)-6,6-dioxo-1-propan-2-yl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
4-(4-methylphenyl)-6,6-dioxo-1-propan-2-yl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 322.43 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-6,6-dioxo-1-propan-2-yl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 146121377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).