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

C22H16ClFN2O6S — CID 118098097

IUPAC3-[2-chloro-5-[1-(2-fluoro-4-methoxyphenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(C(C)Oc2ccc(Cl)c(-n3c(=O)[nH]c4csc(C(=O)O)c4c3=O)c2)c(F)c1
InChIInChI=1S/C22H16ClFN2O6S/c1-10(13-5-3-11(31-2)7-15(13)24)32-12-4-6-14(23)17(8-12)26-20(27)18-16(25-22(26)30)9-33-19(18)21(28)29/h3-10H,1-2H3,(H,25,30)(H,28,29)
InChIKeyOGZGZAIRGGGZSN-UHFFFAOYSA-N
MW490.90 g/mol
LogP4.38
Rot. Bonds6

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

3-[2-chloro-5-[1-(2-fluoro-4-methoxyphenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 118098097) has the molecular formula C22H16ClFN2O6S and a molecular weight of 490.90 g/mol. Its IUPAC name is 3-[2-chloro-5-[1-(2-fluoro-4-methoxyphenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-5-[1-(2-fluoro-4-methoxyphenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
PubChem CID118098097
Molecular FormulaC22H16ClFN2O6S
Molecular Weight490.90 g/mol
Exact Mass490.04
IUPAC Name3-[2-chloro-5-[1-(2-fluoro-4-methoxyphenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(C(C)Oc2ccc(Cl)c(-n3c(=O)[nH]c4csc(C(=O)O)c4c3=O)c2)c(F)c1
InChIInChI=1S/C22H16ClFN2O6S/c1-10(13-5-3-11(31-2)7-15(13)24)32-12-4-6-14(23)17(8-12)26-20(27)18-16(25-22(26)30)9-33-19(18)21(28)29/h3-10H,1-2H3,(H,25,30)(H,28,29)
InChIKeyOGZGZAIRGGGZSN-UHFFFAOYSA-N
XLogP4.38
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.90
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[1-(2-fluoro-4-methoxyphenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[2-chloro-5-[1-(2-fluoro-4-methoxyphenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 118098097) is 3-[2-chloro-5-[1-(2-fluoro-4-methoxyphenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-5-[1-(2-fluoro-4-methoxyphenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[2-chloro-5-[1-(2-fluoro-4-methoxyphenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is COc1ccc(C(C)Oc2ccc(Cl)c(-n3c(=O)[nH]c4csc(C(=O)O)c4c3=O)c2)c(F)c1.
What is the InChIKey of 3-[2-chloro-5-[1-(2-fluoro-4-methoxyphenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The InChIKey is OGZGZAIRGGGZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O6S/c1-10(13-5-3-11(31-2)7-15(13)24)32-12-4-6-14(23)17(8-12)26-20(27)18-16(25-22(26)30)9-33-19(18)21(28)29/h3-10H,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 3-[2-chloro-5-[1-(2-fluoro-4-methoxyphenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
3-[2-chloro-5-[1-(2-fluoro-4-methoxyphenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 490.90 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[1-(2-fluoro-4-methoxyphenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118098097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).