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

C24H30N2O4S — CID 42271271

IUPAC(4aR,7aS)-1-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCCOc1ccc(N2C(=O)CN(c3ccc(C(C)(C)C)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C24H30N2O4S/c1-5-30-20-12-10-19(11-13-20)26-22-16-31(28,29)15-21(22)25(14-23(26)27)18-8-6-17(7-9-18)24(2,3)4/h6-13,21-22H,5,14-16H2,1-4H3/t21-,22+/m1/s1
InChIKeyWADCKGSQVINQGL-YADHBBJMSA-N
MW442.58 g/mol
LogP3.40
Rot. Bonds4

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

(4aR,7aS)-1-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 42271271) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is (4aR,7aS)-1-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-1-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID42271271
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name(4aR,7aS)-1-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCCOc1ccc(N2C(=O)CN(c3ccc(C(C)(C)C)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C24H30N2O4S/c1-5-30-20-12-10-19(11-13-20)26-22-16-31(28,29)15-21(22)25(14-23(26)27)18-8-6-17(7-9-18)24(2,3)4/h6-13,21-22H,5,14-16H2,1-4H3/t21-,22+/m1/s1
InChIKeyWADCKGSQVINQGL-YADHBBJMSA-N
XLogP3.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
(3aS,6aS)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 8833557
3-(4-ethoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 2976154
(3aR,6aR)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 2231360
(4aS,7aR)-4-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 22694759
(3aS,6aR)-1-(4-ethoxyphenyl)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1264584
3-(4-ethoxyphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749581
(4aR,7aS)-4-(4-tert-butylphenyl)-1-[(4-fluorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42271244
1-(4-ethoxyphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4750079
(3aS,6aR)-3-(4-ethoxyphenyl)-5,5-dioxo-1-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 6553797
(4aS,7aR)-4-(3,4-dimethylphenyl)-6,6-dioxo-1-(4-propan-2-yloxyphenyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42271273
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

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aR,7aS)-1-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 42271271) is (4aR,7aS)-1-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aR,7aS)-1-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aR,7aS)-1-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is CCOc1ccc(N2C(=O)CN(c3ccc(C(C)(C)C)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1.
What is the InChIKey of (4aR,7aS)-1-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is WADCKGSQVINQGL-YADHBBJMSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-5-30-20-12-10-19(11-13-20)26-22-16-31(28,29)15-21(22)25(14-23(26)27)18-8-6-17(7-9-18)24(2,3)4/h6-13,21-22H,5,14-16H2,1-4H3/t21-,22+/m1/s1.
What are the key properties of (4aR,7aS)-1-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
(4aR,7aS)-1-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 442.58 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 42271271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).