2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-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-(1-methylcyclopropyl)sulfonylpropanamide

C₃₄H₃₉FN₄O₉S₂ — CID 156625236

About 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-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-(1-methylcyclopropyl)sulfonylpropanamide

2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-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-(1-methylcyclopropyl)sulfonylpropanamide (PubChem CID 156625236) has the molecular formula C₃₄H₃₉FN₄O₉S₂ and a molecular weight of 730.84 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-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-(1-methylcyclopropyl)sulfonylpropanamide.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-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-(1-methylcyclopropyl)sulfonylpropanamide
• PubChem CID: 156625236
• Molecular Formula: C₃₄H₃₉FN₄O₉S₂
• Molecular Weight: 730.84 g/mol
• Exact Mass: 730.21
• IUPAC Name: 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-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-(1-methylcyclopropyl)sulfonylpropanamide
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)NS(=O)(=O)C2(C)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@H](C1)O2
• InChI: InChI=1S/C34H39FN4O9S2/c1-18-26-29(40)39(33(2,3)31(41)37-50(43,44)34(4)10-11-34)32(42)38(30(26)49-27(18)28-36-12-13-46-28)17-25(23-14-19(35)6-9-24(23)45-5)48-22-15-20-7-8-21(16-22)47-20/h6,9,12-14,20-22,25H,7-8,10-11,15-17H2,1-5H3,(H,37,41)/t20-,21-,25+/m1/s1
• InChIKey: WACKUSYIAHZNNY-OTPAQWSUSA-N
• XLogP: 4.54
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.84
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-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-(1-methylcyclopropyl)sulfonylpropanamide?

The IUPAC name of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-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-(1-methylcyclopropyl)sulfonylpropanamide (CID 156625236) is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-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-(1-methylcyclopropyl)sulfonylpropanamide.

What is the SMILES notation for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-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-(1-methylcyclopropyl)sulfonylpropanamide?

The canonical SMILES for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-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-(1-methylcyclopropyl)sulfonylpropanamide is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)NS(=O)(=O)C2(C)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@H](C1)O2.

What is the InChIKey of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-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-(1-methylcyclopropyl)sulfonylpropanamide?

The InChIKey is WACKUSYIAHZNNY-OTPAQWSUSA-N. The full InChI is InChI=1S/C34H39FN4O9S2/c1-18-26-29(40)39(33(2,3)31(41)37-50(43,44)34(4)10-11-34)32(42)38(30(26)49-27(18)28-36-12-13-46-28)17-25(23-14-19(35)6-9-24(23)45-5)48-22-15-20-7-8-21(16-22)47-20/h6,9,12-14,20-22,25H,7-8,10-11,15-17H2,1-5H3,(H,37,41)/t20-,21-,25+/m1/s1.

What are the key properties of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-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-(1-methylcyclopropyl)sulfonylpropanamide?

2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-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-(1-methylcyclopropyl)sulfonylpropanamide has a molecular weight of 730.84 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-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-(1-methylcyclopropyl)sulfonylpropanamide is sourced from PubChem (CID 156625236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156625236 — identifiers, structure, computed properties (public domain)

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