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

C18H24N2O5S — CID 133128233

IUPAC1-[(4aS,7aR)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C(C)=O)[C@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C18H24N2O5S/c1-13(21)19-9-10-20(17-12-26(23,24)11-16(17)19)18(22)8-5-14-3-6-15(25-2)7-4-14/h3-4,6-7,16-17H,5,8-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyXWPKZOQBWRHRQX-DLBZAZTESA-N
MW380.47 g/mol
LogP0.48
Rot. Bonds4

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

1-[(4aS,7aR)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 133128233) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[(4aS,7aR)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID133128233
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name1-[(4aS,7aR)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C(C)=O)[C@H]3CS(=O)(=O)C[C@H]32)cc1
InChIInChI=1S/C18H24N2O5S/c1-13(21)19-9-10-20(17-12-26(23,24)11-16(17)19)18(22)8-5-14-3-6-15(25-2)7-4-14/h3-4,6-7,16-17H,5,8-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyXWPKZOQBWRHRQX-DLBZAZTESA-N
XLogP0.48
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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CID 72854191
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(4aS,7aR)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-methoxyphenyl)propan-1-one (CID 133128233) is 1-[(4aS,7aR)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCN(C(C)=O)[C@H]3CS(=O)(=O)C[C@H]32)cc1.
What is the InChIKey of 1-[(4aS,7aR)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is XWPKZOQBWRHRQX-DLBZAZTESA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-13(21)19-9-10-20(17-12-26(23,24)11-16(17)19)18(22)8-5-14-3-6-15(25-2)7-4-14/h3-4,6-7,16-17H,5,8-12H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[(4aS,7aR)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 380.47 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-1-acetyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 133128233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).