2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

C23H20FN3O3S — CID 50926569

IUPAC2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3)c2=O)c1C
InChIInChI=1S/C23H20FN3O3S/c1-14-4-3-5-18(15(14)2)27-22(29)21-19(10-11-31-21)26(23(27)30)13-20(28)25-12-16-6-8-17(24)9-7-16/h3-11H,12-13H2,1-2H3,(H,25,28)
InChIKeyUYCQLRIKOKHMBS-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.29
Rot. Bonds5

About 2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 50926569) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID50926569
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3)c2=O)c1C
InChIInChI=1S/C23H20FN3O3S/c1-14-4-3-5-18(15(14)2)27-22(29)21-19(10-11-31-21)26(23(27)30)13-20(28)25-12-16-6-8-17(24)9-7-16/h3-11H,12-13H2,1-2H3,(H,25,28)
InChIKeyUYCQLRIKOKHMBS-UHFFFAOYSA-N
XLogP3.29
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50926510
N-(4-butylphenyl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50926605
2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95920560
2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 50926610
2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 50926600
N-(2,3-dimethylphenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923955
ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 50926520
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50926592
(2S)-2-[3-(2,3-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 93289048
N-(2,3-dihydro-1H-inden-1-yl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50926619
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 95181824
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46922860

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 50926569) is 2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3)c2=O)c1C.
What is the InChIKey of 2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is UYCQLRIKOKHMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-14-4-3-5-18(15(14)2)27-22(29)21-19(10-11-31-21)26(23(27)30)13-20(28)25-12-16-6-8-17(24)9-7-16/h3-11H,12-13H2,1-2H3,(H,25,28).
What are the key properties of 2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 437.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 50926569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).