1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione

C21H16ClFN2O3S — CID 22427957

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(=O)c3sccc3n(Cc3ccc(F)cc3Cl)c2=O)cc1
InChIInChI=1S/C21H16ClFN2O3S/c1-2-28-16-7-5-15(6-8-16)25-20(26)19-18(9-10-29-19)24(21(25)27)12-13-3-4-14(23)11-17(13)22/h3-11H,2,12H2,1H3
InChIKeyFMCKOTDHWJODII-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.45
Rot. Bonds5

About 1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione

1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 22427957) has the molecular formula C21H16ClFN2O3S and a molecular weight of 430.89 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID22427957
Molecular FormulaC21H16ClFN2O3S
Molecular Weight430.89 g/mol
Exact Mass430.06
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(=O)c3sccc3n(Cc3ccc(F)cc3Cl)c2=O)cc1
InChIInChI=1S/C21H16ClFN2O3S/c1-2-28-16-7-5-15(6-8-16)25-20(26)19-18(9-10-29-19)24(21(25)27)12-13-3-4-14(23)11-17(13)22/h3-11H,2,12H2,1H3
InChIKeyFMCKOTDHWJODII-UHFFFAOYSA-N
XLogP4.45
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 22428041
3-(4-ethoxyphenyl)-1-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53131171
1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331619
3-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53331601
3-(4-chlorophenyl)-1-ethylthieno[3,2-d]pyrimidine-2,4-dione
CID 53331620
3-(3-fluorophenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53331613
3-(3,5-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 15992952
benzyl 2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetate
CID 22427960
N-cyclohexyl-2-[3-(4-ethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 15992630
1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331598
1-benzyl-3-(4-chlorophenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331622
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 1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione (CID 22427957) is 1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione is CCOc1ccc(-n2c(=O)c3sccc3n(Cc3ccc(F)cc3Cl)c2=O)cc1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is FMCKOTDHWJODII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O3S/c1-2-28-16-7-5-15(6-8-16)25-20(26)19-18(9-10-29-19)24(21(25)27)12-13-3-4-14(23)11-17(13)22/h3-11H,2,12H2,1H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione?
1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 430.89 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 22427957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).