2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)-N-(2-fluorophenyl)acetamide

C23H22FN3O3S — CID 73217967

IUPAC2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)-N-(2-fluorophenyl)acetamide
SMILESCC1=C(C)C2C(=O)N(Cc3ccccc3)C(=O)N(CC(=O)Nc3ccccc3F)C2S1
InChIInChI=1S/C23H22FN3O3S/c1-14-15(2)31-22-20(14)21(29)26(12-16-8-4-3-5-9-16)23(30)27(22)13-19(28)25-18-11-7-6-10-17(18)24/h3-11,20,22H,12-13H2,1-2H3,(H,25,28)
InChIKeyBIPWKEOSVQTQAG-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.21
Rot. Bonds5

About 2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)-N-(2-fluorophenyl)acetamide

2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)-N-(2-fluorophenyl)acetamide (PubChem CID 73217967) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)-N-(2-fluorophenyl)acetamide
PubChem CID73217967
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)-N-(2-fluorophenyl)acetamide
SMILESCC1=C(C)C2C(=O)N(Cc3ccccc3)C(=O)N(CC(=O)Nc3ccccc3F)C2S1
InChIInChI=1S/C23H22FN3O3S/c1-14-15(2)31-22-20(14)21(29)26(12-16-8-4-3-5-9-16)23(30)27(22)13-19(28)25-18-11-7-6-10-17(18)24/h3-11,20,22H,12-13H2,1-2H3,(H,25,28)
InChIKeyBIPWKEOSVQTQAG-UHFFFAOYSA-N
XLogP4.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate
CID 73175854
2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(2-fluorophenyl)acetamide
CID 2148300
2-[2,4-dioxo-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 73340319
N-(2-fluorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide
CID 2148379
N-(2,4-dimethylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 78414257
N-(2-fluorophenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063782
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl)-N-(2-methoxyphenyl)acetamide
CID 156591589
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 4793539
N-(2-fluorophenyl)-2-[(1S)-3-[(4-methylphenyl)methyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 31056593
N-(2-fluorophenyl)-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 2574811
2-[(4R)-4-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 7637677
2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(3,5-difluorophenyl)acetamide
CID 55733350

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)-N-(2-fluorophenyl)acetamide (CID 73217967) is 2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)-N-(2-fluorophenyl)acetamide is CC1=C(C)C2C(=O)N(Cc3ccccc3)C(=O)N(CC(=O)Nc3ccccc3F)C2S1.
What is the InChIKey of 2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)-N-(2-fluorophenyl)acetamide?
The InChIKey is BIPWKEOSVQTQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-14-15(2)31-22-20(14)21(29)26(12-16-8-4-3-5-9-16)23(30)27(22)13-19(28)25-18-11-7-6-10-17(18)24/h3-11,20,22H,12-13H2,1-2H3,(H,25,28).
What are the key properties of 2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)-N-(2-fluorophenyl)acetamide?
2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)-N-(2-fluorophenyl)acetamide has a molecular weight of 439.51 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 73217967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).