2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-pyridin-2-ylsulfonylpropanamide

C₃₅H₃₄F₃N₅O₉S₂ — CID 156625196

About 2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-pyridin-2-ylsulfonylpropanamide

2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-pyridin-2-ylsulfonylpropanamide (PubChem CID 156625196) has the molecular formula C₃₅H₃₄F₃N₅O₉S₂ and a molecular weight of 789.81 g/mol. Its IUPAC name is 2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-pyridin-2-ylsulfonylpropanamide.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-pyridin-2-ylsulfonylpropanamide
• PubChem CID: 156625196
• Molecular Formula: C₃₅H₃₄F₃N₅O₉S₂
• Molecular Weight: 789.81 g/mol
• Exact Mass: 789.18
• IUPAC Name: 2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-pyridin-2-ylsulfonylpropanamide
• SMILES: Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)NS(=O)(=O)c1ccccn1)c(=O)n2C[C@H](OC1C[C@H]2CC[C@H](C1)O2)c1cc(F)ccc1OC(F)F
• InChI: InChI=1S/C35H34F3N5O9S2/c1-18-27-30(44)43(35(2,3)32(45)41-54(47,48)26-6-4-5-11-39-26)34(46)42(31(27)53-28(18)29-40-12-13-49-29)17-25(51-22-15-20-8-9-21(16-22)50-20)23-14-19(36)7-10-24(23)52-33(37)38/h4-7,10-14,20-22,25,33H,8-9,15-17H2,1-3H3,(H,41,45)/t20-,21-,25+/m1/s1
• InChIKey: OUAWVTRSPYFRNB-OTPAQWSUSA-N
• XLogP: 5.03
• TPSA: 173.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.81
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-pyridin-2-ylsulfonylpropanamide?

The IUPAC name of 2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-pyridin-2-ylsulfonylpropanamide (CID 156625196) is 2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-pyridin-2-ylsulfonylpropanamide.

What is the SMILES notation for 2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-pyridin-2-ylsulfonylpropanamide?

The canonical SMILES for 2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-pyridin-2-ylsulfonylpropanamide is Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)NS(=O)(=O)c1ccccn1)c(=O)n2C[C@H](OC1C[C@H]2CC[C@H](C1)O2)c1cc(F)ccc1OC(F)F.

What is the InChIKey of 2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-pyridin-2-ylsulfonylpropanamide?

The InChIKey is OUAWVTRSPYFRNB-OTPAQWSUSA-N. The full InChI is InChI=1S/C35H34F3N5O9S2/c1-18-27-30(44)43(35(2,3)32(45)41-54(47,48)26-6-4-5-11-39-26)34(46)42(31(27)53-28(18)29-40-12-13-49-29)17-25(51-22-15-20-8-9-21(16-22)50-20)23-14-19(36)7-10-24(23)52-33(37)38/h4-7,10-14,20-22,25,33H,8-9,15-17H2,1-3H3,(H,41,45)/t20-,21-,25+/m1/s1.

What are the key properties of 2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-pyridin-2-ylsulfonylpropanamide?

2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-pyridin-2-ylsulfonylpropanamide has a molecular weight of 789.81 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-pyridin-2-ylsulfonylpropanamide is sourced from PubChem (CID 156625196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156625196 — identifiers, structure, computed properties (public domain)

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