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

C23H15FN4O6S — CID 166065915

IUPAC3-[2-fluoro-4-methoxy-5-(quinoxalin-5-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCOc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1cccc2nccnc12
InChIInChI=1S/C23H15FN4O6S/c1-33-16-7-12(24)15(28-21(29)18-14(27-23(28)32)10-35-20(18)22(30)31)8-17(16)34-9-11-3-2-4-13-19(11)26-6-5-25-13/h2-8,10H,9H2,1H3,(H,27,32)(H,30,31)
InChIKeyPHYGSDRXYDWSRG-UHFFFAOYSA-N
MW494.46 g/mol
LogP3.11
Rot. Bonds6

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

3-[2-fluoro-4-methoxy-5-(quinoxalin-5-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 166065915) has the molecular formula C23H15FN4O6S and a molecular weight of 494.46 g/mol. Its IUPAC name is 3-[2-fluoro-4-methoxy-5-(quinoxalin-5-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-methoxy-5-(quinoxalin-5-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
PubChem CID166065915
Molecular FormulaC23H15FN4O6S
Molecular Weight494.46 g/mol
Exact Mass494.07
IUPAC Name3-[2-fluoro-4-methoxy-5-(quinoxalin-5-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCOc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1cccc2nccnc12
InChIInChI=1S/C23H15FN4O6S/c1-33-16-7-12(24)15(28-21(29)18-14(27-23(28)32)10-35-20(18)22(30)31)8-17(16)34-9-11-3-2-4-13-19(11)26-6-5-25-13/h2-8,10H,9H2,1H3,(H,27,32)(H,30,31)
InChIKeyPHYGSDRXYDWSRG-UHFFFAOYSA-N
XLogP3.11
TPSA136.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 166065783
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-[[2-methoxy-6-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118097951
3-[2-fluoro-5-(indol-1-ylmethyl)-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 175340542
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-[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-chloro-5-[2-(2-fluorophenyl)ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 118098046
3-[2-fluoro-5-(6-fluoroindol-1-yl)sulfonyl-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 175340654
3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 166065670
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-[[6-(2-acetamidoethoxy)-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 25102247

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-methoxy-5-(quinoxalin-5-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[2-fluoro-4-methoxy-5-(quinoxalin-5-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 166065915) is 3-[2-fluoro-4-methoxy-5-(quinoxalin-5-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[2-fluoro-4-methoxy-5-(quinoxalin-5-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[2-fluoro-4-methoxy-5-(quinoxalin-5-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1cccc2nccnc12.
What is the InChIKey of 3-[2-fluoro-4-methoxy-5-(quinoxalin-5-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The InChIKey is PHYGSDRXYDWSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN4O6S/c1-33-16-7-12(24)15(28-21(29)18-14(27-23(28)32)10-35-20(18)22(30)31)8-17(16)34-9-11-3-2-4-13-19(11)26-6-5-25-13/h2-8,10H,9H2,1H3,(H,27,32)(H,30,31).
What are the key properties of 3-[2-fluoro-4-methoxy-5-(quinoxalin-5-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
3-[2-fluoro-4-methoxy-5-(quinoxalin-5-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 494.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-methoxy-5-(quinoxalin-5-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 166065915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).