2-[1-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C33H27F3N6O5S3 — CID 166181732

About 2-[1-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 166181732) has the molecular formula C33H27F3N6O5S3 and a molecular weight of 740.81 g/mol. Its IUPAC name is 2-[1-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 166181732
• Molecular Formula: C33H27F3N6O5S3
• Molecular Weight: 740.81 g/mol
• Exact Mass: 740.12
• IUPAC Name: 2-[1-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CC(Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(OC(F)(F)F)cc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1
• InChI: InChI=1S/C33H27F3N6O5S3/c1-20(28-37-30(43)27-26(19-48-31(27)38-28)21-6-3-2-4-7-21)49-32-40-39-29(42(32)23-10-12-24(13-11-23)47-33(34,35)36)22-8-5-9-25(18-22)50(44,45)41-14-16-46-17-15-41/h2-13,18-20H,14-17H2,1H3,(H,37,38,43)
• InChIKey: IHDOMUWKCVYEBP-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 132.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.81
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[1-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 166181732) is 2-[1-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[1-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[1-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CC(Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(OC(F)(F)F)cc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1.

What is the InChIKey of 2-[1-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is IHDOMUWKCVYEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N6O5S3/c1-20(28-37-30(43)27-26(19-48-31(27)38-28)21-6-3-2-4-7-21)49-32-40-39-29(42(32)23-10-12-24(13-11-23)47-33(34,35)36)22-8-5-9-25(18-22)50(44,45)41-14-16-46-17-15-41/h2-13,18-20H,14-17H2,1H3,(H,37,38,43).

What are the key properties of 2-[1-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?

2-[1-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 740.81 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166181732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).