2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide

C22H17F2N3O3S — CID 46924038

IUPAC2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)c1
InChIInChI=1S/C22H17F2N3O3S/c1-12-3-4-13(2)17(7-12)25-19(28)11-26-18-5-6-31-20(18)21(29)27(22(26)30)16-9-14(23)8-15(24)10-16/h3-10H,11H2,1-2H3,(H,25,28)
InChIKeyCAVJBJOMBJMGSY-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.75
Rot. Bonds4

About 2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide

2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 46924038) has the molecular formula C22H17F2N3O3S and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide
PubChem CID46924038
Molecular FormulaC22H17F2N3O3S
Molecular Weight441.46 g/mol
Exact Mass441.10
IUPAC Name2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)c1
InChIInChI=1S/C22H17F2N3O3S/c1-12-3-4-13(2)17(7-12)25-19(28)11-26-18-5-6-31-20(18)21(29)27(22(26)30)16-9-14(23)8-15(24)10-16/h3-10H,11H2,1-2H3,(H,25,28)
InChIKeyCAVJBJOMBJMGSY-UHFFFAOYSA-N
XLogP3.75
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethylphenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923940
N-(5-chloro-2-methoxyphenyl)-2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46924072
N-(2,6-dimethylphenyl)-2-[3-(3,5-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22428083
N-(2,3-dimethylphenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923955
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 46922635
N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50925785
N-(2,4-dimethylphenyl)-2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923093
ethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 22428051
N-(4-chloro-2-fluorophenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923932
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46922605
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2,5-dimethylphenyl)acetamide
CID 53199416
ethyl 1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate
CID 46924054

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide (CID 46924038) is 2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)c1.
What is the InChIKey of 2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide?
The InChIKey is CAVJBJOMBJMGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3S/c1-12-3-4-13(2)17(7-12)25-19(28)11-26-18-5-6-31-20(18)21(29)27(22(26)30)16-9-14(23)8-15(24)10-16/h3-10H,11H2,1-2H3,(H,25,28).
What are the key properties of 2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide?
2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 441.46 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 46924038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).