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

C26H18ClF3N4O3S — CID 170772790

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

6-(2-chlorophenyl)-3-[6-[(2S)-2-(trifluoromethyl)morpholin-4-yl]isoquinolin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170772790) has the molecular formula C26H18ClF3N4O3S and a molecular weight of 558.97 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[6-[(2S)-2-(trifluoromethyl)morpholin-4-yl]isoquinolin-4-yl]-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]-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 170772790
• Molecular Formula: C26H18ClF3N4O3S
• Molecular Weight: 558.97 g/mol
• Exact Mass: 558.07
• IUPAC Name: 6-(2-chlorophenyl)-3-[6-[(2S)-2-(trifluoromethyl)morpholin-4-yl]isoquinolin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: O=c1[nH]c2cc(-c3ccccc3Cl)sc2c(=O)n1-c1cncc2ccc(N3CCO[C@H](C(F)(F)F)C3)cc12
• InChI: InChI=1S/C26H18ClF3N4O3S/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/h1-6,9-12,22H,7-8,13H2,(H,32,36)/t22-/m0/s1
• InChIKey: YXBUKZKBLSLQIR-QFIPXVFZSA-N
• XLogP: 5.38
• TPSA: 80.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.97
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-[6-[(2S)-2-(trifluoromethyl)morpholin-4-yl]isoquinolin-4-yl]-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]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 170772790) is 6-(2-chlorophenyl)-3-[6-[(2S)-2-(trifluoromethyl)morpholin-4-yl]isoquinolin-4-yl]-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]-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]-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=c1[nH]c2cc(-c3ccccc3Cl)sc2c(=O)n1-c1cncc2ccc(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]-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The InChIKey is YXBUKZKBLSLQIR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H18ClF3N4O3S/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/h1-6,9-12,22H,7-8,13H2,(H,32,36)/t22-/m0/s1.

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

6-(2-chlorophenyl)-3-[6-[(2S)-2-(trifluoromethyl)morpholin-4-yl]isoquinolin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 558.97 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170772790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).