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

C25H19ClF2N4O2S — CID 171903001

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

6-(2-chlorophenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903001) has the molecular formula C25H19ClF2N4O2S and a molecular weight of 512.97 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[6-(3,3-difluoropyrrolidin-1-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-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 171903001
• Molecular Formula: C25H19ClF2N4O2S
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.09
• IUPAC Name: 6-(2-chlorophenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: O=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CCC(F)(F)C3)cc12
• InChI: InChI=1S/C25H19ClF2N4O2S/c26-18-4-2-1-3-16(18)21-10-19-22(35-21)23(33)32(24(34)30-19)20-12-29-11-14-5-6-15(9-17(14)20)31-8-7-25(27,28)13-31/h1-6,9-12,19,22H,7-8,13H2,(H,30,34)
• InChIKey: MAJBBPYJDCNNHL-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-[6-(3,3-difluoropyrrolidin-1-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-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903001) is 6-(2-chlorophenyl)-3-[6-(3,3-difluoropyrrolidin-1-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-(3,3-difluoropyrrolidin-1-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-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CCC(F)(F)C3)cc12.

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

The InChIKey is MAJBBPYJDCNNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF2N4O2S/c26-18-4-2-1-3-16(18)21-10-19-22(35-21)23(33)32(24(34)30-19)20-12-29-11-14-5-6-15(9-17(14)20)31-8-7-25(27,28)13-31/h1-6,9-12,19,22H,7-8,13H2,(H,30,34).

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

6-(2-chlorophenyl)-3-[6-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 512.97 g/mol, XLogP of 5.31, 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-(3,3-difluoropyrrolidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).