(4aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

C16H22FN3O3S — CID 70727326

IUPAC(4aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN1CCN(C(=O)NCCc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H22FN3O3S/c1-19-8-9-20(15-11-24(22,23)10-14(15)19)16(21)18-7-6-12-2-4-13(17)5-3-12/h2-5,14-15H,6-11H2,1H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyGACWPOIPZYURNN-CABCVRRESA-N
MW355.44 g/mol
LogP0.49
Rot. Bonds3

About (4aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

(4aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 70727326) has the molecular formula C16H22FN3O3S and a molecular weight of 355.44 g/mol. Its IUPAC name is (4aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID70727326
Molecular FormulaC16H22FN3O3S
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC Name(4aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN1CCN(C(=O)NCCc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H22FN3O3S/c1-19-8-9-20(15-11-24(22,23)10-14(15)19)16(21)18-7-6-12-2-4-13(17)5-3-12/h2-5,14-15H,6-11H2,1H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyGACWPOIPZYURNN-CABCVRRESA-N
XLogP0.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide with MolForge

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Related Compounds

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1-[(1,1-Dioxothiolan-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 45810763
1-[1-(3,4-Difluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 45829696
N-[2-(2-fluorophenyl)ethyl]-4-(methanesulfonamido)piperidine-1-carboxamide
CID 53505692
(4aR*,7aS*)-N,N-dimethyl-4-(3-phenylpropanoyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70713216
(4aS*,7aR*)-4-benzyl-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
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(4aR*,7aS*)-N,N-dimethyl-4-(3-phenylpropyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70747546
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)methanesulfonamide
CID 71784664
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)ethanesulfonamide
CID 71784665
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)butane-1-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 70727326) is (4aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is CN1CCN(C(=O)NCCc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is GACWPOIPZYURNN-CABCVRRESA-N. The full InChI is InChI=1S/C16H22FN3O3S/c1-19-8-9-20(15-11-24(22,23)10-14(15)19)16(21)18-7-6-12-2-4-13(17)5-3-12/h2-5,14-15H,6-11H2,1H3,(H,18,21)/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 70727326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).