6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

C26H20ClFN6O3S — CID 171903234

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903234) has the molecular formula C26H20ClFN6O3S and a molecular weight of 551.00 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 171903234
• Molecular Formula: C26H20ClFN6O3S
• Molecular Weight: 551.00 g/mol
• Exact Mass: 550.10
• IUPAC Name: 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccccc24)C(=O)N3Cc2ncn(C)n2)c(Cl)cc1F
• InChI: InChI=1S/C26H20ClFN6O3S/c1-32-13-30-23(31-32)12-33-19-9-22(16-7-21(37-2)18(28)8-17(16)27)38-24(19)25(35)34(26(33)36)20-11-29-10-14-5-3-4-6-15(14)20/h3-11,13,19,24H,12H2,1-2H3
• InChIKey: IWFHFKYTLKSEPL-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.00
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (CID 171903234) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccccc24)C(=O)N3Cc2ncn(C)n2)c(Cl)cc1F.

What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?

The InChIKey is IWFHFKYTLKSEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN6O3S/c1-32-13-30-23(31-32)12-33-19-9-22(16-7-21(37-2)18(28)8-17(16)27)38-24(19)25(35)34(26(33)36)20-11-29-10-14-5-3-4-6-15(14)20/h3-11,13,19,24H,12H2,1-2H3.

What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 551.00 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).