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

C16H21FN2O3S — CID 70743708

IUPAC1-[(4aR,7aS)-1-methyl-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(C)[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1F
InChIInChI=1S/C16H21FN2O3S/c1-11-7-12(3-4-13(11)17)8-16(20)19-6-5-18(2)14-9-23(21,22)10-15(14)19/h3-4,7,14-15H,5-6,8-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyUWBQLTSGZYHXRB-CABCVRRESA-N
MW340.42 g/mol
LogP0.62
Rot. Bonds2

About 1-[(4aR,7aS)-1-methyl-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-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone (PubChem CID 70743708) has the molecular formula C16H21FN2O3S and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-methyl-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-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone
PubChem CID70743708
Molecular FormulaC16H21FN2O3S
Molecular Weight340.42 g/mol
Exact Mass340.13
IUPAC Name1-[(4aR,7aS)-1-methyl-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(C)[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1F
InChIInChI=1S/C16H21FN2O3S/c1-11-7-12(3-4-13(11)17)8-16(20)19-6-5-18(2)14-9-23(21,22)10-15(14)19/h3-4,7,14-15H,5-6,8-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyUWBQLTSGZYHXRB-CABCVRRESA-N
XLogP0.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,7aS)-1-methyl-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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Related Compounds

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CID 53194205
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide
CID 53594458
(4aS*,7aR*)-1-[(3,4-dimethylphenyl)acetyl]-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70704676
(4aR*,7aS*)-N,N-dimethyl-4-(3-phenylpropanoyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70713216
[(4aS,7aR)-1-[(3,5-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 70715561
(4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(4-fluorobenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70718425
(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70723530
[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 70727103
(4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(3,4-dimethylbenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70753521

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-methyl-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-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(4-fluoro-3-methylphenyl)ethanone (CID 70743708) is 1-[(4aR,7aS)-1-methyl-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-methyl-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-methyl-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(C)[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1F.
What is the InChIKey of 1-[(4aR,7aS)-1-methyl-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 UWBQLTSGZYHXRB-CABCVRRESA-N. The full InChI is InChI=1S/C16H21FN2O3S/c1-11-7-12(3-4-13(11)17)8-16(20)19-6-5-18(2)14-9-23(21,22)10-15(14)19/h3-4,7,14-15H,5-6,8-10H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-methyl-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-methyl-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 340.42 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-methyl-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 70743708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).