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

C21H19F2N3O7S — CID 166065768

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

3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-6-methoxy-3-pyridinyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 166065768) has the molecular formula C21H19F2N3O7S and a molecular weight of 495.46 g/mol. Its IUPAC name is 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-6-methoxy-3-pyridinyl]-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]-6-methoxy-3-pyridinyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• PubChem CID: 166065768
• Molecular Formula: C21H19F2N3O7S
• Molecular Weight: 495.46 g/mol
• Exact Mass: 495.09
• IUPAC Name: 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-6-methoxy-3-pyridinyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• SMILES: COc1ccc(F)c(F)c1COc1cc(N2C(O)Nc3csc(C(=O)O)c3C2O)cnc1OC
• InChI: InChI=1S/C21H19F2N3O7S/c1-31-13-4-3-11(22)16(23)10(13)7-33-14-5-9(6-24-18(14)32-2)26-19(27)15-12(25-21(26)30)8-34-17(15)20(28)29/h3-6,8,19,21,25,27,30H,7H2,1-2H3,(H,28,29)
• InChIKey: OGFROXRKFOKRTO-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 133.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.46
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-6-methoxy-3-pyridinyl]-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]-6-methoxy-3-pyridinyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 166065768) is 3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-6-methoxy-3-pyridinyl]-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]-6-methoxy-3-pyridinyl]-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]-6-methoxy-3-pyridinyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is COc1ccc(F)c(F)c1COc1cc(N2C(O)Nc3csc(C(=O)O)c3C2O)cnc1OC.

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

The InChIKey is OGFROXRKFOKRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O7S/c1-31-13-4-3-11(22)16(23)10(13)7-33-14-5-9(6-24-18(14)32-2)26-19(27)15-12(25-21(26)30)8-34-17(15)20(28)29/h3-6,8,19,21,25,27,30H,7H2,1-2H3,(H,28,29).

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

3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-6-methoxy-3-pyridinyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 495.46 g/mol, XLogP of 2.91, 7 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]-6-methoxy-3-pyridinyl]-2,4-dihydroxy-2,4-dihydro-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 166065768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).