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Linzagolix

C22H15F3N2O7S — CID 16656889

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-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)cc1OCc1c(OC)ccc(F)c1F
InChIInChI=1S/C22H15F3N2O7S/c1-32-14-4-3-10(23)18(25)9(14)7-34-16-6-13(11(24)5-15(16)33-2)27-20(28)17-12(26-22(27)31)8-35-19(17)21(29)30/h3-6,8H,7H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyBMAAMIIYNNPHAB-UHFFFAOYSA-N
MW508.43 g/mol
LogP3.45
Rot. Bonds7

About Linzagolix

Linzagolix (PubChem CID 16656889) has the molecular formula C22H15F3N2O7S and a molecular weight of 508.43 g/mol. Its IUPAC name is 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound NameLinzagolix
PubChem CID16656889
Molecular FormulaC22H15F3N2O7S
Molecular Weight508.43 g/mol
Exact Mass508.06
IUPAC Name3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-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)cc1OCc1c(OC)ccc(F)c1F
InChIInChI=1S/C22H15F3N2O7S/c1-32-14-4-3-10(23)18(25)9(14)7-34-16-6-13(11(24)5-15(16)33-2)27-20(28)17-12(26-22(27)31)8-35-19(17)21(29)30/h3-6,8H,7H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyBMAAMIIYNNPHAB-UHFFFAOYSA-N
XLogP3.45
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Linzagolix Choline
CID 53357800
5-Carboxy-3-{2-fluoro-5-[1-(2-fluoro-6-methoxyphenyl)ethoxy]phenyl}thieno[3,4-d]pyrimidine-2,4(1H,3H)-dione
CID 16656821
3-[2-fluoro-5-[2-(5-fluoro-2-methoxyphenyl)propan-2-ylsulfanyl]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 16656887
3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 16656891
3-[5-[(2,6-difluoro-N-methylanilino)methyl]-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 16656892
3-[5-[[2,3-difluoro-6-[2-[methoxycarbonyl(methyl)amino]ethoxy]phenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 25027583
3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methyl-methylamino]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 25030808
3-[5-[[2,3-difluoro-6-[2-[methyl(methylsulfonyl)amino]ethoxy]phenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 25099974
3-[5-[[2,3-difluoro-6-[2-[(2-methoxyacetyl)amino]ethoxy]phenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 25099975

Frequently Asked Questions

What is the IUPAC name of Linzagolix?
The IUPAC name of Linzagolix (CID 16656889) is 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for Linzagolix?
The canonical SMILES for Linzagolix is COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1c(OC)ccc(F)c1F.
What is the InChIKey of Linzagolix?
The InChIKey is BMAAMIIYNNPHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O7S/c1-32-14-4-3-10(23)18(25)9(14)7-34-16-6-13(11(24)5-15(16)33-2)27-20(28)17-12(26-22(27)31)8-35-19(17)21(29)30/h3-6,8H,7H2,1-2H3,(H,26,31)(H,29,30).
What are the key properties of Linzagolix?
Linzagolix has a molecular weight of 508.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Linzagolix is sourced from PubChem (CID 16656889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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