5-[(3S,4R)-3,4-dihydroxycyclopentyl]sulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione

C24H27F3N2O4S2 — CID 24825258

About 5-[(3S,4R)-3,4-dihydroxycyclopentyl]sulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione

5-[(3S,4R)-3,4-dihydroxycyclopentyl]sulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 24825258) has the molecular formula C24H27F3N2O4S2 and a molecular weight of 528.62 g/mol. Its IUPAC name is 5-[(3S,4R)-3,4-dihydroxycyclopentyl]sulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(3S,4R)-3,4-dihydroxycyclopentyl]sulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 24825258
• Molecular Formula: C24H27F3N2O4S2
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.14
• IUPAC Name: 5-[(3S,4R)-3,4-dihydroxycyclopentyl]sulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(SC3C[C@@H](O)[C@@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21
• InChI: InChI=1S/C24H27F3N2O4S2/c1-12(2)11-29-22-19(21(32)28(3)23(29)33)20(34-14-9-16(30)17(31)10-14)18(35-22)8-13-6-4-5-7-15(13)24(25,26)27/h4-7,12,14,16-17,30-31H,8-11H2,1-3H3/t14?,16-,17+
• InChIKey: RPPJSBWXZDEAFY-ZXFUBFMLSA-N
• XLogP: 4.00
• TPSA: 84.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-3,4-dihydroxycyclopentyl]sulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[(3S,4R)-3,4-dihydroxycyclopentyl]sulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 24825258) is 5-[(3S,4R)-3,4-dihydroxycyclopentyl]sulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[(3S,4R)-3,4-dihydroxycyclopentyl]sulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[(3S,4R)-3,4-dihydroxycyclopentyl]sulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(SC3C[C@@H](O)[C@@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21.

What is the InChIKey of 5-[(3S,4R)-3,4-dihydroxycyclopentyl]sulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is RPPJSBWXZDEAFY-ZXFUBFMLSA-N. The full InChI is InChI=1S/C24H27F3N2O4S2/c1-12(2)11-29-22-19(21(32)28(3)23(29)33)20(34-14-9-16(30)17(31)10-14)18(35-22)8-13-6-4-5-7-15(13)24(25,26)27/h4-7,12,14,16-17,30-31H,8-11H2,1-3H3/t14?,16-,17+.

What are the key properties of 5-[(3S,4R)-3,4-dihydroxycyclopentyl]sulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

5-[(3S,4R)-3,4-dihydroxycyclopentyl]sulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 528.62 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S,4R)-3,4-dihydroxycyclopentyl]sulfanyl-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 24825258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).