6-[4-[[4-(difluoromethyl)phenyl]methoxy]-3-propan-2-ylphenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione;ethane

C28H29F5N2O4S — CID 178055259

About 6-[4-[[4-(difluoromethyl)phenyl]methoxy]-3-propan-2-ylphenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione;ethane

6-[4-[[4-(difluoromethyl)phenyl]methoxy]-3-propan-2-ylphenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione;ethane (PubChem CID 178055259) has the molecular formula C28H29F5N2O4S and a molecular weight of 584.61 g/mol. Its IUPAC name is 6-[4-[[4-(difluoromethyl)phenyl]methoxy]-3-propan-2-ylphenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione;ethane.

Molecular Properties

• Compound Name: 6-[4-[[4-(difluoromethyl)phenyl]methoxy]-3-propan-2-ylphenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione;ethane
• PubChem CID: 178055259
• Molecular Formula: C28H29F5N2O4S
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.18
• IUPAC Name: 6-[4-[[4-(difluoromethyl)phenyl]methoxy]-3-propan-2-ylphenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione;ethane
• SMILES: CC.CC(C)c1cc(-c2cc3c(s2)c(=O)[nH]c(=O)n3CC(O)C(F)(F)F)ccc1OCc1ccc(C(F)F)cc1
• InChI: InChI=1S/C26H23F5N2O4S.C2H6/c1-13(2)17-9-16(7-8-19(17)37-12-14-3-5-15(6-4-14)23(27)28)20-10-18-22(38-20)24(35)32-25(36)33(18)11-21(34)26(29,30)31;1-2/h3-10,13,21,23,34H,11-12H2,1-2H3,(H,32,35,36);1-2H3
• InChIKey: NVQATDGLFAPGNW-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(difluoromethyl)phenyl]methoxy]-3-propan-2-ylphenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione;ethane?

The IUPAC name of 6-[4-[[4-(difluoromethyl)phenyl]methoxy]-3-propan-2-ylphenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione;ethane (CID 178055259) is 6-[4-[[4-(difluoromethyl)phenyl]methoxy]-3-propan-2-ylphenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione;ethane.

What is the SMILES notation for 6-[4-[[4-(difluoromethyl)phenyl]methoxy]-3-propan-2-ylphenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione;ethane?

The canonical SMILES for 6-[4-[[4-(difluoromethyl)phenyl]methoxy]-3-propan-2-ylphenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione;ethane is CC.CC(C)c1cc(-c2cc3c(s2)c(=O)[nH]c(=O)n3CC(O)C(F)(F)F)ccc1OCc1ccc(C(F)F)cc1.

What is the InChIKey of 6-[4-[[4-(difluoromethyl)phenyl]methoxy]-3-propan-2-ylphenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione;ethane?

The InChIKey is NVQATDGLFAPGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N2O4S.C2H6/c1-13(2)17-9-16(7-8-19(17)37-12-14-3-5-15(6-4-14)23(27)28)20-10-18-22(38-20)24(35)32-25(36)33(18)11-21(34)26(29,30)31;1-2/h3-10,13,21,23,34H,11-12H2,1-2H3,(H,32,35,36);1-2H3.

What are the key properties of 6-[4-[[4-(difluoromethyl)phenyl]methoxy]-3-propan-2-ylphenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione;ethane?

6-[4-[[4-(difluoromethyl)phenyl]methoxy]-3-propan-2-ylphenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione;ethane has a molecular weight of 584.61 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-(difluoromethyl)phenyl]methoxy]-3-propan-2-ylphenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione;ethane is sourced from PubChem (CID 178055259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).