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

C23H18F3N3O3S — CID 50926610

IUPAC2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)c1C
InChIInChI=1S/C23H18F3N3O3S/c1-13-4-3-5-17(14(13)2)29-21(31)20-18(10-11-33-20)28(22(29)32)12-19(30)27-16-8-6-15(7-9-16)23(24,25)26/h3-11H,12H2,1-2H3,(H,27,30)
InChIKeyWMGDMCJNYQQXQE-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.49
Rot. Bonds4

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

2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 50926610) has the molecular formula C23H18F3N3O3S and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID50926610
Molecular FormulaC23H18F3N3O3S
Molecular Weight473.48 g/mol
Exact Mass473.10
IUPAC Name2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)c1C
InChIInChI=1S/C23H18F3N3O3S/c1-13-4-3-5-17(14(13)2)29-21(31)20-18(10-11-33-20)28(22(29)32)12-19(30)27-16-8-6-15(7-9-16)23(24,25)26/h3-11H,12H2,1-2H3,(H,27,30)
InChIKeyWMGDMCJNYQQXQE-UHFFFAOYSA-N
XLogP4.49
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-butylphenyl)-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50926605
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
2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 50926600
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 46923261
2-[3-(2,3-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 50926478
2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 50926569
N-(2,3-dimethylphenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923955
N-[(2-chlorophenyl)methyl]-2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50926510
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
N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22427951

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-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 50926610) is 2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(F)(F)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-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WMGDMCJNYQQXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3S/c1-13-4-3-5-17(14(13)2)29-21(31)20-18(10-11-33-20)28(22(29)32)12-19(30)27-16-8-6-15(7-9-16)23(24,25)26/h3-11H,12H2,1-2H3,(H,27,30).
What are the key properties of 2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 473.48 g/mol, XLogP of 4.49, 4 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-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 50926610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).