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

C25H23N3O5S — CID 50926520

IUPACethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)cc1
InChIInChI=1S/C25H23N3O5S/c1-4-33-24(31)17-8-10-18(11-9-17)26-21(29)14-27-20-12-13-34-22(20)23(30)28(25(27)32)19-7-5-6-15(2)16(19)3/h5-13H,4,14H2,1-3H3,(H,26,29)
InChIKeyFJGGYGFAJTVSRJ-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.65
Rot. Bonds6

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

ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate (PubChem CID 50926520) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
PubChem CID50926520
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Nameethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)cc1
InChIInChI=1S/C25H23N3O5S/c1-4-33-24(31)17-8-10-18(11-9-17)26-21(29)14-27-20-12-13-34-22(20)23(30)28(25(27)32)19-7-5-6-15(2)16(19)3/h5-13H,4,14H2,1-3H3,(H,26,29)
InChIKeyFJGGYGFAJTVSRJ-UHFFFAOYSA-N
XLogP3.65
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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
2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 50926610
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
ethyl 4-[[2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 46922954
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-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22427951
ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 75583586
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-acetylphenyl)-2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923229
N-(2,6-dimethylphenyl)-2-[3-(3,5-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22428083

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate (CID 50926520) is ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)cc1.
What is the InChIKey of ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The InChIKey is FJGGYGFAJTVSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-4-33-24(31)17-8-10-18(11-9-17)26-21(29)14-27-20-12-13-34-22(20)23(30)28(25(27)32)19-7-5-6-15(2)16(19)3/h5-13H,4,14H2,1-3H3,(H,26,29).
What are the key properties of ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate has a molecular weight of 477.54 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(2,3-dimethylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 50926520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).