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

C23H16ClF2N3O3S — CID 171902815

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

6-(2-chloro-5-methoxyphenyl)-3-[6-(difluoromethyl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902815) has the molecular formula C23H16ClF2N3O3S and a molecular weight of 487.92 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-3-[6-(difluoromethyl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(2-chloro-5-methoxyphenyl)-3-[6-(difluoromethyl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 171902815
• Molecular Formula: C23H16ClF2N3O3S
• Molecular Weight: 487.92 g/mol
• Exact Mass: 487.06
• IUPAC Name: 6-(2-chloro-5-methoxyphenyl)-3-[6-(difluoromethyl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5ccc(C(F)F)cc45)C(=O)C3S2)c1
• InChI: InChI=1S/C23H16ClF2N3O3S/c1-32-13-4-5-16(24)15(7-13)19-8-17-20(33-19)22(30)29(23(31)28-17)18-10-27-9-12-3-2-11(21(25)26)6-14(12)18/h2-10,17,20-21H,1H3,(H,28,31)
• InChIKey: IKXANHKHXUYCEG-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.92
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[6-(difluoromethyl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902815) is 6-(2-chloro-5-methoxyphenyl)-3-[6-(difluoromethyl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 6-(2-chloro-5-methoxyphenyl)-3-[6-(difluoromethyl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5ccc(C(F)F)cc45)C(=O)C3S2)c1.

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

The InChIKey is IKXANHKHXUYCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N3O3S/c1-32-13-4-5-16(24)15(7-13)19-8-17-20(33-19)22(30)29(23(31)28-17)18-10-27-9-12-3-2-11(21(25)26)6-14(12)18/h2-10,17,20-21H,1H3,(H,28,31).

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

6-(2-chloro-5-methoxyphenyl)-3-[6-(difluoromethyl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 487.92 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-5-methoxyphenyl)-3-[6-(difluoromethyl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).