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

C18H26FN3O3S — CID 70739043

IUPAC2-[(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
SMILESCc1cc(F)ccc1CN1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H26FN3O3S/c1-13-8-15(19)5-4-14(13)9-21-6-7-22(10-18(23)20(2)3)17-12-26(24,25)11-16(17)21/h4-5,8,16-17H,6-7,9-12H2,1-3H3/t16-,17+/m0/s1
InChIKeyIERUWGBODFQJLD-DLBZAZTESA-N
MW383.49 g/mol
LogP0.51
Rot. Bonds4

About 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

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 (PubChem CID 70739043) has the molecular formula C18H26FN3O3S and a molecular weight of 383.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID70739043
Molecular FormulaC18H26FN3O3S
Molecular Weight383.49 g/mol
Exact Mass383.17
IUPAC Name2-[(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
SMILESCc1cc(F)ccc1CN1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H26FN3O3S/c1-13-8-15(19)5-4-14(13)9-21-6-7-22(10-18(23)20(2)3)17-12-26(24,25)11-16(17)21/h4-5,8,16-17H,6-7,9-12H2,1-3H3/t16-,17+/m0/s1
InChIKeyIERUWGBODFQJLD-DLBZAZTESA-N
XLogP0.51
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(4aR,7aS)-4-(3-fluorobenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 70724789
2-[(4aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 70717470
2-[(4aS,7aR)-1-(5-fluoropentyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 70730760
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
3-[(4aR,7aS)-4-[(4-methoxy-2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
CID 72918336
(4aR,7aS)-4-[(4-methoxy-2-methylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70706171
1-[(4aS,7aR)-1-[(3-fluoro-2,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
CID 70709124
2-[(4aS,7aR)-1-(2-ethoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 70732720
(4aS,7aR)-1-[2-(dimethylamino)-2-oxoethyl]-N,N-diethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 133135161
2-[(4aS,7aR)-1-[2-(4-chloropyrazol-1-yl)ethyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 70781834
1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056522

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)ccc1CN1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is IERUWGBODFQJLD-DLBZAZTESA-N. The full InChI is InChI=1S/C18H26FN3O3S/c1-13-8-15(19)5-4-14(13)9-21-6-7-22(10-18(23)20(2)3)17-12-26(24,25)11-16(17)21/h4-5,8,16-17H,6-7,9-12H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 383.49 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70739043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).