6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C25H21ClFN3O4S — CID 171903118

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903118) has the molecular formula C25H21ClFN3O4S and a molecular weight of 513.98 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 171903118
• Molecular Formula: C25H21ClFN3O4S
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.09
• IUPAC Name: 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: COc1cc(C2=CC3NC(=O)N(c4cncc5ccc(C(C)(C)O)cc45)C(=O)C3S2)c(Cl)cc1F
• InChI: InChI=1S/C25H21ClFN3O4S/c1-25(2,33)13-5-4-12-10-28-11-19(14(12)6-13)30-23(31)22-18(29-24(30)32)9-21(35-22)15-7-20(34-3)17(27)8-16(15)26/h4-11,18,22,33H,1-3H3,(H,29,32)
• InChIKey: NWJBLTNETMVTGQ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903118) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5ccc(C(C)(C)O)cc45)C(=O)C3S2)c(Cl)cc1F.

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

The InChIKey is NWJBLTNETMVTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O4S/c1-25(2,33)13-5-4-12-10-28-11-19(14(12)6-13)30-23(31)22-18(29-24(30)32)9-21(35-22)15-7-20(34-3)17(27)8-16(15)26/h4-11,18,22,33H,1-3H3,(H,29,32).

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

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 513.98 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).