3-[2-fluoro-5-(6-fluoroindol-1-yl)sulfonyl-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

C22H13F2N3O7S2 — CID 175340654

IUPAC3-[2-fluoro-5-(6-fluoroindol-1-yl)sulfonyl-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCOc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1S(=O)(=O)n1ccc2ccc(F)cc21
InChIInChI=1S/C22H13F2N3O7S2/c1-34-16-7-12(24)15(27-20(28)18-13(25-22(27)31)9-35-19(18)21(29)30)8-17(16)36(32,33)26-5-4-10-2-3-11(23)6-14(10)26/h2-9H,1H3,(H,25,31)(H,29,30)
InChIKeyKKKSBIQDXMOIPC-UHFFFAOYSA-N
MW533.49 g/mol
LogP2.92
Rot. Bonds5

About 3-[2-fluoro-5-(6-fluoroindol-1-yl)sulfonyl-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

3-[2-fluoro-5-(6-fluoroindol-1-yl)sulfonyl-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 175340654) has the molecular formula C22H13F2N3O7S2 and a molecular weight of 533.49 g/mol. Its IUPAC name is 3-[2-fluoro-5-(6-fluoroindol-1-yl)sulfonyl-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-fluoro-5-(6-fluoroindol-1-yl)sulfonyl-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
PubChem CID175340654
Molecular FormulaC22H13F2N3O7S2
Molecular Weight533.49 g/mol
Exact Mass533.02
IUPAC Name3-[2-fluoro-5-(6-fluoroindol-1-yl)sulfonyl-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESCOc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1S(=O)(=O)n1ccc2ccc(F)cc21
InChIInChI=1S/C22H13F2N3O7S2/c1-34-16-7-12(24)15(27-20(28)18-13(25-22(27)31)9-35-19(18)21(29)30)8-17(16)36(32,33)26-5-4-10-2-3-11(23)6-14(10)26/h2-9H,1H3,(H,25,31)(H,29,30)
InChIKeyKKKSBIQDXMOIPC-UHFFFAOYSA-N
XLogP2.92
TPSA140.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.49
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-[2-fluoro-5-(indol-1-ylmethyl)-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 175340542
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-(naphthalen-1-ylmethylamino)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 166065895
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-[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-(quinoxalin-5-ylmethoxy)phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 166065915
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-[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-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 58022083
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(6-fluoroindol-1-yl)sulfonyl-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 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) is 3-[2-fluoro-5-(6-fluoroindol-1-yl)sulfonyl-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[2-fluoro-5-(6-fluoroindol-1-yl)sulfonyl-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[2-fluoro-5-(6-fluoroindol-1-yl)sulfonyl-4-methoxyphenyl]-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)cc1S(=O)(=O)n1ccc2ccc(F)cc21.
What is the InChIKey of 3-[2-fluoro-5-(6-fluoroindol-1-yl)sulfonyl-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The InChIKey is KKKSBIQDXMOIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2N3O7S2/c1-34-16-7-12(24)15(27-20(28)18-13(25-22(27)31)9-35-19(18)21(29)30)8-17(16)36(32,33)26-5-4-10-2-3-11(23)6-14(10)26/h2-9H,1H3,(H,25,31)(H,29,30).
What are the key properties of 3-[2-fluoro-5-(6-fluoroindol-1-yl)sulfonyl-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
3-[2-fluoro-5-(6-fluoroindol-1-yl)sulfonyl-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 533.49 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(6-fluoroindol-1-yl)sulfonyl-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 175340654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).