[(4aS,7aR)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone

C18H23FN2O3S — CID 70759737

IUPAC[(4aS,7aR)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCN(Cc2ccccc2F)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H23FN2O3S/c19-15-7-2-1-4-14(15)10-20-8-9-21(18(22)13-5-3-6-13)17-12-25(23,24)11-16(17)20/h1-2,4,7,13,16-17H,3,5-6,8-12H2/t16-,17+/m0/s1
InChIKeyKQPWYTNACFDHFE-DLBZAZTESA-N
MW366.46 g/mol
LogP1.44
Rot. Bonds3

About [(4aS,7aR)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone

[(4aS,7aR)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone (PubChem CID 70759737) has the molecular formula C18H23FN2O3S and a molecular weight of 366.46 g/mol. Its IUPAC name is [(4aS,7aR)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(4aS,7aR)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
PubChem CID70759737
Molecular FormulaC18H23FN2O3S
Molecular Weight366.46 g/mol
Exact Mass366.14
IUPAC Name[(4aS,7aR)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCN(Cc2ccccc2F)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H23FN2O3S/c19-15-7-2-1-4-14(15)10-20-8-9-21(18(22)13-5-3-6-13)17-12-25(23,24)11-16(17)20/h1-2,4,7,13,16-17H,3,5-6,8-12H2/t16-,17+/m0/s1
InChIKeyKQPWYTNACFDHFE-DLBZAZTESA-N
XLogP1.44
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,7aR)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
The IUPAC name of [(4aS,7aR)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone (CID 70759737) is [(4aS,7aR)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone.
What is the SMILES notation for [(4aS,7aR)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
The canonical SMILES for [(4aS,7aR)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone is O=C(C1CCC1)N1CCN(Cc2ccccc2F)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aS,7aR)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
The InChIKey is KQPWYTNACFDHFE-DLBZAZTESA-N. The full InChI is InChI=1S/C18H23FN2O3S/c19-15-7-2-1-4-14(15)10-20-8-9-21(18(22)13-5-3-6-13)17-12-25(23,24)11-16(17)20/h1-2,4,7,13,16-17H,3,5-6,8-12H2/t16-,17+/m0/s1.
What are the key properties of [(4aS,7aR)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone?
[(4aS,7aR)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone has a molecular weight of 366.46 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-1-[(2-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone is sourced from PubChem (CID 70759737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).