(2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,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]-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen

C33H37F3N4O9S2 — CID 156638320

About (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,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]-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen

(2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,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]-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen (PubChem CID 156638320) has the molecular formula C33H37F3N4O9S2 and a molecular weight of 754.81 g/mol. Its IUPAC name is (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,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]-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,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]-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen
• PubChem CID: 156638320
• Molecular Formula: C33H37F3N4O9S2
• Molecular Weight: 754.81 g/mol
• Exact Mass: 754.20
• IUPAC Name: (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,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]-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen
• SMILES: Cc1c(-c2ncco2)sc2c1c(=O)n([C@@H](C)C(=O)NS(=O)(=O)C1(C)CC1)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F.[H][H]
• InChI: InChI=1S/C33H35F3N4O9S2.H2/c1-16-25-29(42)40(17(2)27(41)38-51(44,45)33(3)8-9-33)32(43)39(30(25)50-26(16)28-37-10-11-46-28)15-24(48-21-13-19-5-6-20(14-21)47-19)22-12-18(34)4-7-23(22)49-31(35)36;/h4,7,10-12,17,19-21,24,31H,5-6,8-9,13-15H2,1-3H3,(H,38,41);1H/t17-,19-,20+,21?,24-;/m0./s1
• InChIKey: GSDPSIHAFFPRKV-FKGJJBKQSA-N
• XLogP: 5.20
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.81
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,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]-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen?

The IUPAC name of (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,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]-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen (CID 156638320) is (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,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]-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen.

What is the SMILES notation for (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,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]-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen?

The canonical SMILES for (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,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]-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen is Cc1c(-c2ncco2)sc2c1c(=O)n([C@@H](C)C(=O)NS(=O)(=O)C1(C)CC1)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1cc(F)ccc1OC(F)F.[H][H].

What is the InChIKey of (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,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]-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen?

The InChIKey is GSDPSIHAFFPRKV-FKGJJBKQSA-N. The full InChI is InChI=1S/C33H35F3N4O9S2.H2/c1-16-25-29(42)40(17(2)27(41)38-51(44,45)33(3)8-9-33)32(43)39(30(25)50-26(16)28-37-10-11-46-28)15-24(48-21-13-19-5-6-20(14-21)47-19)22-12-18(34)4-7-23(22)49-31(35)36;/h4,7,10-12,17,19-21,24,31H,5-6,8-9,13-15H2,1-3H3,(H,38,41);1H/t17-,19-,20+,21?,24-;/m0./s1.

What are the key properties of (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,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]-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen?

(2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,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]-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen has a molecular weight of 754.81 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,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]-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen is sourced from PubChem (CID 156638320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).