benzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate

C23H20N2O5S — CID 22427960

IUPACbenzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate
SMILESCCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)OCc3ccccc3)c2=O)cc1
InChIInChI=1S/C23H20N2O5S/c1-2-29-18-10-8-17(9-11-18)25-22(27)21-19(12-13-31-21)24(23(25)28)14-20(26)30-15-16-6-4-3-5-7-16/h3-13H,2,14-15H2,1H3
InChIKeyVKKKNNHZBVNRLO-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.36
Rot. Bonds7

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

benzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate (PubChem CID 22427960) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is benzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate
PubChem CID22427960
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Namebenzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate
SMILESCCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)OCc3ccccc3)c2=O)cc1
InChIInChI=1S/C23H20N2O5S/c1-2-29-18-10-8-17(9-11-18)25-22(27)21-19(12-13-31-21)24(23(25)28)14-20(26)30-15-16-6-4-3-5-7-16/h3-13H,2,14-15H2,1H3
InChIKeyVKKKNNHZBVNRLO-UHFFFAOYSA-N
XLogP3.36
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetate
CID 22423569
2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-phenylethyl)acetamide
CID 15999929
N-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 15992630
2-[2,4-dioxo-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 6486464
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
1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 22427957
2-[3-(3,5-dimethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 15992329
ethyl 4-ethyl-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
CID 138512675
2-(2,4-dioxo-3-phenylquinazolin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 17147912
2-[2,4-dioxo-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486443
N-(2,3-dimethylphenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923955

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate?
The IUPAC name of benzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate (CID 22427960) is benzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate is CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)OCc3ccccc3)c2=O)cc1.
What is the InChIKey of benzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate?
The InChIKey is VKKKNNHZBVNRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-2-29-18-10-8-17(9-11-18)25-22(27)21-19(12-13-31-21)24(23(25)28)14-20(26)30-15-16-6-4-3-5-7-16/h3-13H,2,14-15H2,1H3.
What are the key properties of benzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate?
benzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate has a molecular weight of 436.49 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 22427960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).