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

C15H19FN2O4S — CID 133126235

IUPAC2-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2cccc(F)c2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H19FN2O4S/c16-12-3-1-2-11(6-12)7-17-4-5-18(8-15(19)20)14-10-23(21,22)9-13(14)17/h1-3,6,13-14H,4-5,7-10H2,(H,19,20)/t13-,14+/m1/s1
InChIKeyMZEBFEMLEQPZMZ-KGLIPLIRSA-N
MW342.39 g/mol
LogP0.19
Rot. Bonds4

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

2-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid (PubChem CID 133126235) has the molecular formula C15H19FN2O4S and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid
PubChem CID133126235
Molecular FormulaC15H19FN2O4S
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name2-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2cccc(F)c2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H19FN2O4S/c16-12-3-1-2-11(6-12)7-17-4-5-18(8-15(19)20)14-10-23(21,22)9-13(14)17/h1-3,6,13-14H,4-5,7-10H2,(H,19,20)/t13-,14+/m1/s1
InChIKeyMZEBFEMLEQPZMZ-KGLIPLIRSA-N
XLogP0.19
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(4aS,7aR)-1-[[3-(2-aminoethyl)phenyl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid
CID 70737229
1-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 133133185
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
1-[(4aS,7aR)-1-[(3-fluoro-5-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 70757336
(4aR,7aS)-4-[(2,4-difluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70727755
2-[(4aR,7aS)-1-[(4-fluoro-2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 133109873
2-[(4aS,7aR)-1-[(4-fluoro-2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 70739043
2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid
CID 70759677
3-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62217691
3-[[(4aR,7aS)-4-[(5-methylfuran-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]phenol
CID 133116136
2-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]cyclopentan-1-ol
CID 114340133
2-[(4aS,7aR)-1-[2-(3-methylpyrazol-1-yl)ethyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid
CID 70749676

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid?
The IUPAC name of 2-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid (CID 133126235) is 2-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid?
The canonical SMILES for 2-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid is O=C(O)CN1CCN(Cc2cccc(F)c2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 2-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid?
The InChIKey is MZEBFEMLEQPZMZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H19FN2O4S/c16-12-3-1-2-11(6-12)7-17-4-5-18(8-15(19)20)14-10-23(21,22)9-13(14)17/h1-3,6,13-14H,4-5,7-10H2,(H,19,20)/t13-,14+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid?
2-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid has a molecular weight of 342.39 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-1-[(3-fluorophenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]acetic acid is sourced from PubChem (CID 133126235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).