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

C27H22ClF3N4O4S — CID 171903003

About 6-(2-chloro-5-methoxyphenyl)-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-chloro-5-methoxyphenyl)-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 171903003) has the molecular formula C27H22ClF3N4O4S and a molecular weight of 591.01 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-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-chloro-5-methoxyphenyl)-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: 171903003
• Molecular Formula: C27H22ClF3N4O4S
• Molecular Weight: 591.01 g/mol
• Exact Mass: 590.10
• IUPAC Name: 6-(2-chloro-5-methoxyphenyl)-3-[6-[(2S)-2-(trifluoromethyl)morpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CCO[C@H](C(F)(F)F)C6)cc45)C(=O)C3S2)c1
• InChI: InChI=1S/C27H22ClF3N4O4S/c1-38-16-4-5-19(28)18(9-16)22-10-20-24(40-22)25(36)35(26(37)33-20)21-12-32-11-14-2-3-15(8-17(14)21)34-6-7-39-23(13-34)27(29,30)31/h2-5,8-12,20,23-24H,6-7,13H2,1H3,(H,33,37)/t20?,23-,24?/m0/s1
• InChIKey: OUMZONPMUXFBBJ-GWHCDVRWSA-N
• XLogP: 5.25
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.01
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-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-chloro-5-methoxyphenyl)-3-[6-[(2S)-2-(trifluoromethyl)morpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903003) is 6-(2-chloro-5-methoxyphenyl)-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-chloro-5-methoxyphenyl)-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-chloro-5-methoxyphenyl)-3-[6-[(2S)-2-(trifluoromethyl)morpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CCO[C@H](C(F)(F)F)C6)cc45)C(=O)C3S2)c1.

What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-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 OUMZONPMUXFBBJ-GWHCDVRWSA-N. The full InChI is InChI=1S/C27H22ClF3N4O4S/c1-38-16-4-5-19(28)18(9-16)22-10-20-24(40-22)25(36)35(26(37)33-20)21-12-32-11-14-2-3-15(8-17(14)21)34-6-7-39-23(13-34)27(29,30)31/h2-5,8-12,20,23-24H,6-7,13H2,1H3,(H,33,37)/t20?,23-,24?/m0/s1.

What are the key properties of 6-(2-chloro-5-methoxyphenyl)-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-chloro-5-methoxyphenyl)-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 591.01 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-5-methoxyphenyl)-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 171903003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).