(2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one

C17H24N2O4S — CID 22690235

IUPAC(2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESCCC(C)[C@@H]1N[C@@H]2CS(=O)(=O)C[C@@H]2N(c2cccc(OC)c2)C1=O
InChIInChI=1S/C17H24N2O4S/c1-4-11(2)16-17(20)19(12-6-5-7-13(8-12)23-3)15-10-24(21,22)9-14(15)18-16/h5-8,11,14-16,18H,4,9-10H2,1-3H3/t11?,14-,15+,16+/m1/s1
InChIKeyQEPFNBHCELTNGO-JATSYGIVSA-N
MW352.46 g/mol
LogP1.21
Rot. Bonds4

About (2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one

(2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (PubChem CID 22690235) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is (2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
PubChem CID22690235
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name(2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESCCC(C)[C@@H]1N[C@@H]2CS(=O)(=O)C[C@@H]2N(c2cccc(OC)c2)C1=O
InChIInChI=1S/C17H24N2O4S/c1-4-11(2)16-17(20)19(12-6-5-7-13(8-12)23-3)15-10-24(21,22)9-14(15)18-16/h5-8,11,14-16,18H,4,9-10H2,1-3H3/t11?,14-,15+,16+/m1/s1
InChIKeyQEPFNBHCELTNGO-JATSYGIVSA-N
XLogP1.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one with MolForge

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Related Compounds

(4aR,7aS)-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 22690170
(3aR,6aS)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022688
(3aS,6aR)-3-(3-methoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 6560011
(3aS,6aR)-3-(3-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7283170
3-(3-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 3152855
(3aR,6aR)-3-(3-methoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223408
5-butan-2-yl-2-(3-methoxyphenyl)-3-methylimidazolidin-4-one
CID 83262375
(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-benzyl-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332956
(3aS,6aR)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 1281657
(3aS,6aS)-1-(3-methoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7824730
3-(3-methoxyphenyl)-5,5-dioxo-1-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 23739537

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The IUPAC name of (2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (CID 22690235) is (2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is CCC(C)[C@@H]1N[C@@H]2CS(=O)(=O)C[C@@H]2N(c2cccc(OC)c2)C1=O.
What is the InChIKey of (2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The InChIKey is QEPFNBHCELTNGO-JATSYGIVSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-4-11(2)16-17(20)19(12-6-5-7-13(8-12)23-3)15-10-24(21,22)9-14(15)18-16/h5-8,11,14-16,18H,4,9-10H2,1-3H3/t11?,14-,15+,16+/m1/s1.
What are the key properties of (2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
(2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one has a molecular weight of 352.46 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,7aS)-2-butan-2-yl-4-(3-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 22690235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).