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

C22H14F4N2O6S — CID 118097951

IUPAC3-[2-fluoro-5-[[2-methoxy-6-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCOc1cccc(C(F)(F)F)c1COc1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1
InChIInChI=1S/C22H14F4N2O6S/c1-33-16-4-2-3-12(22(24,25)26)11(16)8-34-10-5-6-13(23)15(7-10)28-19(29)17-14(27-21(28)32)9-35-18(17)20(30)31/h2-7,9H,8H2,1H3,(H,27,32)(H,30,31)
InChIKeyMTLGADYIAHEILH-UHFFFAOYSA-N
MW510.42 g/mol
LogP4.18
Rot. Bonds6

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

3-[2-fluoro-5-[[2-methoxy-6-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 118097951) has the molecular formula C22H14F4N2O6S and a molecular weight of 510.42 g/mol. Its IUPAC name is 3-[2-fluoro-5-[[2-methoxy-6-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-fluoro-5-[[2-methoxy-6-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
PubChem CID118097951
Molecular FormulaC22H14F4N2O6S
Molecular Weight510.42 g/mol
Exact Mass510.05
IUPAC Name3-[2-fluoro-5-[[2-methoxy-6-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCOc1cccc(C(F)(F)F)c1COc1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1
InChIInChI=1S/C22H14F4N2O6S/c1-33-16-4-2-3-12(22(24,25)26)11(16)8-34-10-5-6-13(23)15(7-10)28-19(29)17-14(27-21(28)32)9-35-18(17)20(30)31/h2-7,9H,8H2,1H3,(H,27,32)(H,30,31)
InChIKeyMTLGADYIAHEILH-UHFFFAOYSA-N
XLogP4.18
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[[6-(2-acetamidoethoxy)-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 25102247
3-[2-fluoro-5-[2-(2-methoxyphenyl)propan-2-ylsulfonyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118097934
3-[2-fluoro-4-methoxy-5-(quinoxalin-5-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 166065915
3-[5-[[6-[2-[ethoxycarbonyl(methyl)amino]ethoxy]-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 25099978
3-[2-fluoro-4-methoxy-5-(quinolin-8-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 175340563
3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2,4-difluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118098009
3-[5-[2-(5-chloro-2-methoxyphenyl)propan-2-ylsulfonyl]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118097966
3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 166065783
3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 58022083
3-[2-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118098046
3-[2-fluoro-4-methoxy-5-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 166065895
3-[2-fluoro-5-(indol-1-ylmethyl)-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 175340542

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[[2-methoxy-6-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[2-fluoro-5-[[2-methoxy-6-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 118097951) is 3-[2-fluoro-5-[[2-methoxy-6-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[2-fluoro-5-[[2-methoxy-6-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[2-fluoro-5-[[2-methoxy-6-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is COc1cccc(C(F)(F)F)c1COc1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1.
What is the InChIKey of 3-[2-fluoro-5-[[2-methoxy-6-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The InChIKey is MTLGADYIAHEILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N2O6S/c1-33-16-4-2-3-12(22(24,25)26)11(16)8-34-10-5-6-13(23)15(7-10)28-19(29)17-14(27-21(28)32)9-35-18(17)20(30)31/h2-7,9H,8H2,1H3,(H,27,32)(H,30,31).
What are the key properties of 3-[2-fluoro-5-[[2-methoxy-6-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
3-[2-fluoro-5-[[2-methoxy-6-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 510.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[[2-methoxy-6-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118097951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).