3-[3-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-5-carboxylic acid

C21H14Cl2N2O5S — CID 118098011

IUPAC3-[3-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCC(Oc1cccc(-n2c(=O)[nH]c3scc(C(=O)O)c3c2=O)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H14Cl2N2O5S/c1-10(16-14(22)6-3-7-15(16)23)30-12-5-2-4-11(8-12)25-19(26)17-13(20(27)28)9-31-18(17)24-21(25)29/h2-10H,1H3,(H,24,29)(H,27,28)
InChIKeyQAPHPHJTQWBYQE-UHFFFAOYSA-N
MW477.33 g/mol
LogP4.89
Rot. Bonds5

About 3-[3-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-5-carboxylic acid

3-[3-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 118098011) has the molecular formula C21H14Cl2N2O5S and a molecular weight of 477.33 g/mol. Its IUPAC name is 3-[3-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID118098011
Molecular FormulaC21H14Cl2N2O5S
Molecular Weight477.33 g/mol
Exact Mass476.00
IUPAC Name3-[3-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCC(Oc1cccc(-n2c(=O)[nH]c3scc(C(=O)O)c3c2=O)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H14Cl2N2O5S/c1-10(16-14(22)6-3-7-15(16)23)30-12-5-2-4-11(8-12)25-19(26)17-13(20(27)28)9-31-18(17)24-21(25)29/h2-10H,1H3,(H,24,29)(H,27,28)
InChIKeyQAPHPHJTQWBYQE-UHFFFAOYSA-N
XLogP4.89
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[3-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-5-carboxylic acid (CID 118098011) is 3-[3-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[3-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[3-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-5-carboxylic acid is CC(Oc1cccc(-n2c(=O)[nH]c3scc(C(=O)O)c3c2=O)c1)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[3-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is QAPHPHJTQWBYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O5S/c1-10(16-14(22)6-3-7-15(16)23)30-12-5-2-4-11(8-12)25-19(26)17-13(20(27)28)9-31-18(17)24-21(25)29/h2-10H,1H3,(H,24,29)(H,27,28).
What are the key properties of 3-[3-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-5-carboxylic acid?
3-[3-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 477.33 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(2,6-dichlorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118098011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).