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

C25H23F3N2O7S — CID 166065922

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

3-[5-[[6-(cyclopropylmethoxy)-2,3-difluorophenyl]methoxy]-2-fluoro-4-methoxyphenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 166065922) has the molecular formula C25H23F3N2O7S and a molecular weight of 552.53 g/mol. Its IUPAC name is 3-[5-[[6-(cyclopropylmethoxy)-2,3-difluorophenyl]methoxy]-2-fluoro-4-methoxyphenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[[6-(cyclopropylmethoxy)-2,3-difluorophenyl]methoxy]-2-fluoro-4-methoxyphenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• PubChem CID: 166065922
• Molecular Formula: C25H23F3N2O7S
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.12
• IUPAC Name: 3-[5-[[6-(cyclopropylmethoxy)-2,3-difluorophenyl]methoxy]-2-fluoro-4-methoxyphenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• SMILES: COc1cc(F)c(N2C(O)Nc3csc(C(=O)O)c3C2O)cc1OCc1c(OCC2CC2)ccc(F)c1F
• InChI: InChI=1S/C25H23F3N2O7S/c1-35-18-6-14(27)16(30-23(31)20-15(29-25(30)34)10-38-22(20)24(32)33)7-19(18)37-9-12-17(36-8-11-2-3-11)5-4-13(26)21(12)28/h4-7,10-11,23,25,29,31,34H,2-3,8-9H2,1H3,(H,32,33)
• InChIKey: KUDVEBQMBCAHPW-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 120.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-[[6-(cyclopropylmethoxy)-2,3-difluorophenyl]methoxy]-2-fluoro-4-methoxyphenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 166065922) is 3-[5-[[6-(cyclopropylmethoxy)-2,3-difluorophenyl]methoxy]-2-fluoro-4-methoxyphenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for 3-[5-[[6-(cyclopropylmethoxy)-2,3-difluorophenyl]methoxy]-2-fluoro-4-methoxyphenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is COc1cc(F)c(N2C(O)Nc3csc(C(=O)O)c3C2O)cc1OCc1c(OCC2CC2)ccc(F)c1F.

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

The InChIKey is KUDVEBQMBCAHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O7S/c1-35-18-6-14(27)16(30-23(31)20-15(29-25(30)34)10-38-22(20)24(32)33)7-19(18)37-9-12-17(36-8-11-2-3-11)5-4-13(26)21(12)28/h4-7,10-11,23,25,29,31,34H,2-3,8-9H2,1H3,(H,32,33).

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

3-[5-[[6-(cyclopropylmethoxy)-2,3-difluorophenyl]methoxy]-2-fluoro-4-methoxyphenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 552.53 g/mol, XLogP of 4.44, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[6-(cyclopropylmethoxy)-2,3-difluorophenyl]methoxy]-2-fluoro-4-methoxyphenyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 166065922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).