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

C26H20ClF3N4O3S — CID 171903005

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

6-(2-chlorophenyl)-3-[6-[(2S)-2-(trifluoromethyl)morpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903005) has the molecular formula C26H20ClF3N4O3S and a molecular weight of 560.99 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[6-[(2S)-2-(trifluoromethyl)morpholin-4-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-[(2S)-2-(trifluoromethyl)morpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 171903005
• Molecular Formula: C26H20ClF3N4O3S
• Molecular Weight: 560.99 g/mol
• Exact Mass: 560.09
• IUPAC Name: 6-(2-chlorophenyl)-3-[6-[(2S)-2-(trifluoromethyl)morpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: O=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CCO[C@H](C(F)(F)F)C3)cc12
• InChI: InChI=1S/C26H20ClF3N4O3S/c27-18-4-2-1-3-16(18)21-10-19-23(38-21)24(35)34(25(36)32-19)20-12-31-11-14-5-6-15(9-17(14)20)33-7-8-37-22(13-33)26(28,29)30/h1-6,9-12,19,22-23H,7-8,13H2,(H,32,36)/t19?,22-,23?/m0/s1
• InChIKey: GZCNSYWTKPEDRH-UTCTYZAISA-N
• XLogP: 5.24
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.99
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-[6-[(2S)-2-(trifluoromethyl)morpholin-4-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-[(2S)-2-(trifluoromethyl)morpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903005) is 6-(2-chlorophenyl)-3-[6-[(2S)-2-(trifluoromethyl)morpholin-4-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-[(2S)-2-(trifluoromethyl)morpholin-4-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-[(2S)-2-(trifluoromethyl)morpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CCO[C@H](C(F)(F)F)C3)cc12.

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

The InChIKey is GZCNSYWTKPEDRH-UTCTYZAISA-N. The full InChI is InChI=1S/C26H20ClF3N4O3S/c27-18-4-2-1-3-16(18)21-10-19-23(38-21)24(35)34(25(36)32-19)20-12-31-11-14-5-6-15(9-17(14)20)33-7-8-37-22(13-33)26(28,29)30/h1-6,9-12,19,22-23H,7-8,13H2,(H,32,36)/t19?,22-,23?/m0/s1.

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

6-(2-chlorophenyl)-3-[6-[(2S)-2-(trifluoromethyl)morpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 560.99 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-3-[6-[(2S)-2-(trifluoromethyl)morpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).