2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide

C23H20FN3O3S — CID 22428494

IUPAC2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1cccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C23H20FN3O3S/c1-13-5-4-6-18(11-13)27-21(29)20-14(2)15(3)31-22(20)26(23(27)30)12-19(28)25-17-9-7-16(24)8-10-17/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyTZSBUTXPORHWEC-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.92
Rot. Bonds4

About 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide

2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 22428494) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID22428494
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1cccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C23H20FN3O3S/c1-13-5-4-6-18(11-13)27-21(29)20-14(2)15(3)31-22(20)26(23(27)30)12-19(28)25-17-9-7-16(24)8-10-17/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyTZSBUTXPORHWEC-UHFFFAOYSA-N
XLogP3.92
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 91906853
2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 22428380
N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4226908
2-[3-(4-ethoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 22423501
2-[3-(3,4-dichlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 22428456
N-(5-chloro-2-methoxyphenyl)-2-[5,6-dimethyl-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-1-yl]acetamide
CID 22428477
2-[3-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 22428481
methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 22423520
N-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide
CID 15996141
2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 15999904
3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5194131
N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide
CID 31887400

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide (CID 22428494) is 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide is Cc1cccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)Nc3ccc(F)cc3)c2=O)c1.
What is the InChIKey of 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is TZSBUTXPORHWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-13-5-4-6-18(11-13)27-21(29)20-14(2)15(3)31-22(20)26(23(27)30)12-19(28)25-17-9-7-16(24)8-10-17/h4-11H,12H2,1-3H3,(H,25,28).
What are the key properties of 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 437.50 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 22428494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).