6-(2-chlorophenyl)-3-[6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C27H21ClF2N4O2S — CID 171903007

About 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chlorophenyl)-3-[6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903007) has the molecular formula C27H21ClF2N4O2S and a molecular weight of 539.01 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 171903007
• Molecular Formula: C27H21ClF2N4O2S
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.10
• IUPAC Name: 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: O=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CC4(C3)CC(F)(F)C4)cc12
• InChI: InChI=1S/C27H21ClF2N4O2S/c28-19-4-2-1-3-17(19)22-8-20-23(37-22)24(35)34(25(36)32-20)21-10-31-9-15-5-6-16(7-18(15)21)33-13-26(14-33)11-27(29,30)12-26/h1-10,20,23H,11-14H2,(H,32,36)
• InChIKey: IQNJHGFURHTYED-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903007) is 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-2-azaspiro[3.3]heptan-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-chlorophenyl)-3-[6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CC4(C3)CC(F)(F)C4)cc12.

What is the InChIKey of 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The InChIKey is IQNJHGFURHTYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N4O2S/c28-19-4-2-1-3-17(19)22-8-20-23(37-22)24(35)34(25(36)32-20)21-10-31-9-15-5-6-16(7-18(15)21)33-13-26(14-33)11-27(29,30)12-26/h1-10,20,23H,11-14H2,(H,32,36).

What are the key properties of 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?

6-(2-chlorophenyl)-3-[6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 539.01 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-3-[6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).