ethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate

C24H20FN3O5S — CID 22428051

IUPACethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)c(F)c2)c(=O)c2sccc21
InChIInChI=1S/C24H20FN3O5S/c1-3-33-23(31)16-6-4-5-7-18(16)26-20(29)13-27-19-10-11-34-21(19)22(30)28(24(27)32)15-9-8-14(2)17(25)12-15/h4-12H,3,13H2,1-2H3,(H,26,29)
InChIKeyFWOMAGHDKJNAMC-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.48
Rot. Bonds6

About ethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate

ethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate (PubChem CID 22428051) has the molecular formula C24H20FN3O5S and a molecular weight of 481.51 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
PubChem CID22428051
Molecular FormulaC24H20FN3O5S
Molecular Weight481.51 g/mol
Exact Mass481.11
IUPAC Nameethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)c(F)c2)c(=O)c2sccc21
InChIInChI=1S/C24H20FN3O5S/c1-3-33-23(31)16-6-4-5-7-18(16)26-20(29)13-27-19-10-11-34-21(19)22(30)28(24(27)32)15-9-8-14(2)17(25)12-15/h4-12H,3,13H2,1-2H3,(H,26,29)
InChIKeyFWOMAGHDKJNAMC-UHFFFAOYSA-N
XLogP3.48
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate with MolForge

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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-(2,3-dimethylphenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923955
N-(4-chloro-2-fluorophenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923932
2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 46924038
methyl 2-[[2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 46922858
methyl 2-[[2-[3-(3-fluorophenyl)-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate
CID 15994277
N-(2,6-dimethylphenyl)-2-[3-(3,5-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22428083
ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 50926520
2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 46923078
N-(5-chloro-2-methoxyphenyl)-2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46924072
methyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 50925758
2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-phenylethyl)acetamide
CID 15999929

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate (CID 22428051) is ethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)c(F)c2)c(=O)c2sccc21.
What is the InChIKey of ethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The InChIKey is FWOMAGHDKJNAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5S/c1-3-33-23(31)16-6-4-5-7-18(16)26-20(29)13-27-19-10-11-34-21(19)22(30)28(24(27)32)15-9-8-14(2)17(25)12-15/h4-12H,3,13H2,1-2H3,(H,26,29).
What are the key properties of ethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate has a molecular weight of 481.51 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(3-fluoro-4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 22428051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).