3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-(2-methoxyethoxy)phenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

C24H23F3N2O8S — CID 166066012

About 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-(2-methoxyethoxy)phenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-(2-methoxyethoxy)phenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 166066012) has the molecular formula C24H23F3N2O8S and a molecular weight of 556.52 g/mol. Its IUPAC name is 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-(2-methoxyethoxy)phenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-(2-methoxyethoxy)phenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• PubChem CID: 166066012
• Molecular Formula: C24H23F3N2O8S
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.11
• IUPAC Name: 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-(2-methoxyethoxy)phenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• SMILES: COCCOc1cc(F)c(N2C(O)Nc3csc(C(=O)O)c3C2O)cc1OCc1c(OC)ccc(F)c1F
• InChI: InChI=1S/C24H23F3N2O8S/c1-34-5-6-36-17-7-13(26)15(8-18(17)37-9-11-16(35-2)4-3-12(25)20(11)27)29-22(30)19-14(28-24(29)33)10-38-21(19)23(31)32/h3-4,7-8,10,22,24,28,30,33H,5-6,9H2,1-2H3,(H,31,32)
• InChIKey: VPALMPRQVGSYIE-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 129.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-(2-methoxyethoxy)phenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

The IUPAC name of 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-(2-methoxyethoxy)phenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 166066012) is 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-(2-methoxyethoxy)phenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-(2-methoxyethoxy)phenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

The canonical SMILES for 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-(2-methoxyethoxy)phenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is COCCOc1cc(F)c(N2C(O)Nc3csc(C(=O)O)c3C2O)cc1OCc1c(OC)ccc(F)c1F.

What is the InChIKey of 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-(2-methoxyethoxy)phenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

The InChIKey is VPALMPRQVGSYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O8S/c1-34-5-6-36-17-7-13(26)15(8-18(17)37-9-11-16(35-2)4-3-12(25)20(11)27)29-22(30)19-14(28-24(29)33)10-38-21(19)23(31)32/h3-4,7-8,10,22,24,28,30,33H,5-6,9H2,1-2H3,(H,31,32).

What are the key properties of 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-(2-methoxyethoxy)phenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-(2-methoxyethoxy)phenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 556.52 g/mol, XLogP of 3.68, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-(2-methoxyethoxy)phenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 166066012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).