benzyl 2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetate

C21H16N2O4S — CID 22423569

IUPACbenzyl 2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetate
SMILESO=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21)OCc1ccccc1
InChIInChI=1S/C21H16N2O4S/c24-18(27-14-15-7-3-1-4-8-15)13-22-17-11-12-28-19(17)20(25)23(21(22)26)16-9-5-2-6-10-16/h1-12H,13-14H2
InChIKeyXOHQVAFJIURBBB-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.96
Rot. Bonds5

About benzyl 2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetate

benzyl 2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetate (PubChem CID 22423569) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is benzyl 2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetate
PubChem CID22423569
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Namebenzyl 2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetate
SMILESO=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21)OCc1ccccc1
InChIInChI=1S/C21H16N2O4S/c24-18(27-14-15-7-3-1-4-8-15)13-22-17-11-12-28-19(17)20(25)23(21(22)26)16-9-5-2-6-10-16/h1-12H,13-14H2
InChIKeyXOHQVAFJIURBBB-UHFFFAOYSA-N
XLogP2.96
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate
CID 22427960
N-cyclopentyl-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6619388
1-benzyl-3-(4-chlorophenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331622
2-[2,4-dioxo-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486443
2-[3-(3,5-dimethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 15992329
N-(2,3-dimethylphenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923955
N-(2,5-dimethylphenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923940
N-(4-chloro-2-fluorophenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923932
1-benzyl-3-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331547
3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53331514
2-[4-[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]-N-phenylacetamide
CID 22428363
N-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 15992630

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetate?
The IUPAC name of benzyl 2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetate (CID 22423569) is benzyl 2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetate.
What is the SMILES notation for benzyl 2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetate?
The canonical SMILES for benzyl 2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetate is O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetate?
The InChIKey is XOHQVAFJIURBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c24-18(27-14-15-7-3-1-4-8-15)13-22-17-11-12-28-19(17)20(25)23(21(22)26)16-9-5-2-6-10-16/h1-12H,13-14H2.
What are the key properties of benzyl 2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetate?
benzyl 2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetate has a molecular weight of 392.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetate is sourced from PubChem (CID 22423569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).