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-(2-methylbutan-2-ylsulfonyl)propanamide

C34H42F2N6O8S2 — CID 166157815

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-(2-methylbutan-2-ylsulfonyl)propanamide

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-(2-methylbutan-2-ylsulfonyl)propanamide (PubChem CID 166157815) has the molecular formula C34H42F2N6O8S2 and a molecular weight of 764.87 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-(2-methylbutan-2-ylsulfonyl)propanamide.

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-(2-methylbutan-2-ylsulfonyl)propanamide
• PubChem CID: 166157815
• Molecular Formula: C34H42F2N6O8S2
• Molecular Weight: 764.87 g/mol
• Exact Mass: 764.25
• 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-(2-methylbutan-2-ylsulfonyl)propanamide
• SMILES: CCC(C)(C)S(=O)(=O)NC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OC2C[C@H]3CC[C@@H](C2)O3)c2ccccc2OC(F)F)c1=O
• InChI: InChI=1S/C34H42F2N6O8S2/c1-7-33(3,4)52(46,47)39-30(44)34(5,6)41-27(43)26-19(2)28(42-37-14-15-38-42)51-29(26)40(32(41)45)18-25(23-10-8-9-11-24(23)50-31(35)36)49-22-16-20-12-13-21(17-22)48-20/h8-11,14-15,20-22,25,31H,7,12-13,16-18H2,1-6H3,(H,39,44)/t20-,21+,22?,25-/m0/s1
• InChIKey: YVWVJHBDWBDZDL-CZFGEVDDSA-N
• XLogP: 4.55
• TPSA: 165.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.87
LogP ≤ 5	4.55
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-(2-methylbutan-2-ylsulfonyl)propanamide?

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-(2-methylbutan-2-ylsulfonyl)propanamide (CID 166157815) 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-(2-methylbutan-2-ylsulfonyl)propanamide.

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-(2-methylbutan-2-ylsulfonyl)propanamide?

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-(2-methylbutan-2-ylsulfonyl)propanamide is CCC(C)(C)S(=O)(=O)NC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OC2C[C@H]3CC[C@@H](C2)O3)c2ccccc2OC(F)F)c1=O.

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-(2-methylbutan-2-ylsulfonyl)propanamide?

The InChIKey is YVWVJHBDWBDZDL-CZFGEVDDSA-N. The full InChI is InChI=1S/C34H42F2N6O8S2/c1-7-33(3,4)52(46,47)39-30(44)34(5,6)41-27(43)26-19(2)28(42-37-14-15-38-42)51-29(26)40(32(41)45)18-25(23-10-8-9-11-24(23)50-31(35)36)49-22-16-20-12-13-21(17-22)48-20/h8-11,14-15,20-22,25,31H,7,12-13,16-18H2,1-6H3,(H,39,44)/t20-,21+,22?,25-/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-(2-methylbutan-2-ylsulfonyl)propanamide?

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-(2-methylbutan-2-ylsulfonyl)propanamide has a molecular weight of 764.87 g/mol, XLogP of 4.55, 13 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-(2-methylbutan-2-ylsulfonyl)propanamide is sourced from PubChem (CID 166157815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).