1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C34H36F3N5O8S2 — CID 159634875

About 1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 159634875) has the molecular formula C34H36F3N5O8S2 and a molecular weight of 763.82 g/mol. Its IUPAC name is 1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 159634875
• Molecular Formula: C34H36F3N5O8S2
• Molecular Weight: 763.82 g/mol
• Exact Mass: 763.20
• IUPAC Name: 1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1c(-n2nccn2)sc2c1c(=O)n(C1(C(=O)CS(=O)(=O)C3(C)CC3)CC1)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F
• InChI: InChI=1S/C34H36F3N5O8S2/c1-18-27-28(44)41(34(9-10-34)26(43)17-52(46,47)33(2)7-8-33)32(45)40(30(27)51-29(18)42-38-11-12-39-42)16-25(49-22-14-20-4-5-21(15-22)48-20)23-13-19(35)3-6-24(23)50-31(36)37/h3,6,11-13,20-22,25,31H,4-5,7-10,14-17H2,1-2H3/t20-,21+,22?,25-/m0/s1
• InChIKey: XZKSHXGFZNNFOW-CZFGEVDDSA-N
• XLogP: 4.35
• TPSA: 153.61 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.82
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 159634875) is 1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-n2nccn2)sc2c1c(=O)n(C1(C(=O)CS(=O)(=O)C3(C)CC3)CC1)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F.

What is the InChIKey of 1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is XZKSHXGFZNNFOW-CZFGEVDDSA-N. The full InChI is InChI=1S/C34H36F3N5O8S2/c1-18-27-28(44)41(34(9-10-34)26(43)17-52(46,47)33(2)7-8-33)32(45)40(30(27)51-29(18)42-38-11-12-39-42)16-25(49-22-14-20-4-5-21(15-22)48-20)23-13-19(35)3-6-24(23)50-31(36)37/h3,6,11-13,20-22,25,31H,4-5,7-10,14-17H2,1-2H3/t20-,21+,22?,25-/m0/s1.

What are the key properties of 1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 763.82 g/mol, XLogP of 4.35, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 159634875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).