1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone

C19H27FN2O3S — CID 70764161

IUPAC1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone
SMILESCc1cc(CC(=O)N2CCN(CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1F
InChIInChI=1S/C19H27FN2O3S/c1-13(2)10-21-6-7-22(18-12-26(24,25)11-17(18)21)19(23)9-15-4-5-16(20)14(3)8-15/h4-5,8,13,17-18H,6-7,9-12H2,1-3H3/t17-,18+/m1/s1
InChIKeyXKUZAUMGOQZOPR-MSOLQXFVSA-N
MW382.50 g/mol
LogP1.64
Rot. Bonds4

About 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone

1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone (PubChem CID 70764161) has the molecular formula C19H27FN2O3S and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone
PubChem CID70764161
Molecular FormulaC19H27FN2O3S
Molecular Weight382.50 g/mol
Exact Mass382.17
IUPAC Name1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone
SMILESCc1cc(CC(=O)N2CCN(CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1F
InChIInChI=1S/C19H27FN2O3S/c1-13(2)10-21-6-7-22(18-12-26(24,25)11-17(18)21)19(23)9-15-4-5-16(20)14(3)8-15/h4-5,8,13,17-18H,6-7,9-12H2,1-3H3/t17-,18+/m1/s1
InChIKeyXKUZAUMGOQZOPR-MSOLQXFVSA-N
XLogP1.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone?
The IUPAC name of 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone (CID 70764161) is 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone.
What is the SMILES notation for 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone?
The canonical SMILES for 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone is Cc1cc(CC(=O)N2CCN(CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1F.
What is the InChIKey of 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone?
The InChIKey is XKUZAUMGOQZOPR-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H27FN2O3S/c1-13(2)10-21-6-7-22(18-12-26(24,25)11-17(18)21)19(23)9-15-4-5-16(20)14(3)8-15/h4-5,8,13,17-18H,6-7,9-12H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone?
1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone has a molecular weight of 382.50 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone is sourced from PubChem (CID 70764161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).