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

C18H18N2O4S — CID 11913848

IUPAC(4aS,7aR)-6,6-dioxo-1-(4-phenoxyphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(c2ccc(Oc3ccccc3)cc2)[C@H]2CS(=O)(=O)C[C@H]2N1
InChIInChI=1S/C18H18N2O4S/c21-18-10-20(17-12-25(22,23)11-16(17)19-18)13-6-8-15(9-7-13)24-14-4-2-1-3-5-14/h1-9,16-17H,10-12H2,(H,19,21)/t16-,17+/m1/s1
InChIKeyWFYSXYCFYGNIKI-SJORKVTESA-N
MW358.42 g/mol
LogP1.58
Rot. Bonds3

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

(4aS,7aR)-6,6-dioxo-1-(4-phenoxyphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (PubChem CID 11913848) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is (4aS,7aR)-6,6-dioxo-1-(4-phenoxyphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aS,7aR)-6,6-dioxo-1-(4-phenoxyphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
PubChem CID11913848
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name(4aS,7aR)-6,6-dioxo-1-(4-phenoxyphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
SMILESO=C1CN(c2ccc(Oc3ccccc3)cc2)[C@H]2CS(=O)(=O)C[C@H]2N1
InChIInChI=1S/C18H18N2O4S/c21-18-10-20(17-12-25(22,23)11-16(17)19-18)13-6-8-15(9-7-13)24-14-4-2-1-3-5-14/h1-9,16-17H,10-12H2,(H,19,21)/t16-,17+/m1/s1
InChIKeyWFYSXYCFYGNIKI-SJORKVTESA-N
XLogP1.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS,7aR)-6,6-dioxo-1-[4-(trifluoromethyl)phenyl]-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913844
(4aR,7aR)-6,6-dioxo-1-(4-propan-2-ylphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913839
(4aR,7aR)-1-(3-bromophenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913849
(4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 98365698
(4aR,7aR)-1-(2-methoxyphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913858
(4aR,7aR)-1-(3-chloro-4-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913792
(4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913811
3-(2-methylphenyl)-5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 18880297
5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827918
2-(4-chlorophenyl)-1,1-dioxo-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one
CID 3875714
(2R)-3-(4-methoxyphenyl)-1,1-dioxo-2-(4-phenoxyphenyl)-1,3-thiazolidin-4-one
CID 1274289
(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022703

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6,6-dioxo-1-(4-phenoxyphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aS,7aR)-6,6-dioxo-1-(4-phenoxyphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one (CID 11913848) is (4aS,7aR)-6,6-dioxo-1-(4-phenoxyphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aS,7aR)-6,6-dioxo-1-(4-phenoxyphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aS,7aR)-6,6-dioxo-1-(4-phenoxyphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is O=C1CN(c2ccc(Oc3ccccc3)cc2)[C@H]2CS(=O)(=O)C[C@H]2N1.
What is the InChIKey of (4aS,7aR)-6,6-dioxo-1-(4-phenoxyphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
The InChIKey is WFYSXYCFYGNIKI-SJORKVTESA-N. The full InChI is InChI=1S/C18H18N2O4S/c21-18-10-20(17-12-25(22,23)11-16(17)19-18)13-6-8-15(9-7-13)24-14-4-2-1-3-5-14/h1-9,16-17H,10-12H2,(H,19,21)/t16-,17+/m1/s1.
What are the key properties of (4aS,7aR)-6,6-dioxo-1-(4-phenoxyphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one?
(4aS,7aR)-6,6-dioxo-1-(4-phenoxyphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one has a molecular weight of 358.42 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6,6-dioxo-1-(4-phenoxyphenyl)-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 11913848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).