2-[1-[(2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen

C33H40F2N6O8S2 — CID 156638334

About 2-[1-[(2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen

2-[1-[(2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen (PubChem CID 156638334) has the molecular formula C33H40F2N6O8S2 and a molecular weight of 750.85 g/mol. Its IUPAC name is 2-[1-[(2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen
• PubChem CID: 156638334
• Molecular Formula: C33H40F2N6O8S2
• Molecular Weight: 750.85 g/mol
• Exact Mass: 750.23
• IUPAC Name: 2-[1-[(2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen
• SMILES: Cc1c(-n2nccn2)sc2c1c(=O)n(C(C)(C)C(=O)NS(=O)(=O)C1(C)CC1)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1ccccc1OC(F)F.[H][H]
• InChI: InChI=1S/C33H38F2N6O8S2.H2/c1-18-25-26(42)40(32(2,3)29(43)38-51(45,46)33(4)11-12-33)31(44)39(28(25)50-27(18)41-36-13-14-37-41)17-24(22-7-5-6-8-23(22)49-30(34)35)48-21-15-19-9-10-20(16-21)47-19;/h5-8,13-14,19-21,24,30H,9-12,15-17H2,1-4H3,(H,38,43);1H/t19-,20+,21?,24-;/m0./s1
• InChIKey: MHRYZRLOHATTSP-XFYIZHNYSA-N
• XLogP: 4.16
• TPSA: 165.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.85
LogP ≤ 5	4.16
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)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen?

The IUPAC name of 2-[1-[(2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen (CID 156638334) is 2-[1-[(2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen.

What is the SMILES notation for 2-[1-[(2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen?

The canonical SMILES for 2-[1-[(2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen is Cc1c(-n2nccn2)sc2c1c(=O)n(C(C)(C)C(=O)NS(=O)(=O)C1(C)CC1)c(=O)n2C[C@H](OC1C[C@H]2CC[C@@H](C1)O2)c1ccccc1OC(F)F.[H][H].

What is the InChIKey of 2-[1-[(2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen?

The InChIKey is MHRYZRLOHATTSP-XFYIZHNYSA-N. The full InChI is InChI=1S/C33H38F2N6O8S2.H2/c1-18-25-26(42)40(32(2,3)29(43)38-51(45,46)33(4)11-12-33)31(44)39(28(25)50-27(18)41-36-13-14-37-41)17-24(22-7-5-6-8-23(22)49-30(34)35)48-21-15-19-9-10-20(16-21)47-19;/h5-8,13-14,19-21,24,30H,9-12,15-17H2,1-4H3,(H,38,43);1H/t19-,20+,21?,24-;/m0./s1.

What are the key properties of 2-[1-[(2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen?

2-[1-[(2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen has a molecular weight of 750.85 g/mol, XLogP of 4.16, 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)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen is sourced from PubChem (CID 156638334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).