[(1S)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl] 2-phenylmethoxyacetate

C34H37FN6O7S — CID 129176812

About [(1S)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl] 2-phenylmethoxyacetate

[(1S)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl] 2-phenylmethoxyacetate (PubChem CID 129176812) has the molecular formula C34H37FN6O7S and a molecular weight of 692.77 g/mol. Its IUPAC name is [(1S)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl] 2-phenylmethoxyacetate.

Molecular Properties

• Compound Name: [(1S)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl] 2-phenylmethoxyacetate
• PubChem CID: 129176812
• Molecular Formula: C34H37FN6O7S
• Molecular Weight: 692.77 g/mol
• Exact Mass: 692.24
• IUPAC Name: [(1S)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl] 2-phenylmethoxyacetate
• SMILES: COc1ccc(F)cc1[C@@H](Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC(=O)COCc1ccccc1
• InChI: InChI=1S/C34H37FN6O7S/c1-20(2)38-32(44)34(4,5)40-29(43)28-21(3)30(41-36-14-15-37-41)49-31(28)39(33(40)45)17-26(24-16-23(35)12-13-25(24)46-6)48-27(42)19-47-18-22-10-8-7-9-11-22/h7-16,20,26H,17-19H2,1-6H3,(H,38,44)/t26-/m1/s1
• InChIKey: BUBZTXLTLFBBOB-AREMUKBSSA-N
• XLogP: 4.02
• TPSA: 148.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.77
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl] 2-phenylmethoxyacetate?

The IUPAC name of [(1S)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl] 2-phenylmethoxyacetate (CID 129176812) is [(1S)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl] 2-phenylmethoxyacetate.

What is the SMILES notation for [(1S)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl] 2-phenylmethoxyacetate?

The canonical SMILES for [(1S)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl] 2-phenylmethoxyacetate is COc1ccc(F)cc1[C@@H](Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC(=O)COCc1ccccc1.

What is the InChIKey of [(1S)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl] 2-phenylmethoxyacetate?

The InChIKey is BUBZTXLTLFBBOB-AREMUKBSSA-N. The full InChI is InChI=1S/C34H37FN6O7S/c1-20(2)38-32(44)34(4,5)40-29(43)28-21(3)30(41-36-14-15-37-41)49-31(28)39(33(40)45)17-26(24-16-23(35)12-13-25(24)46-6)48-27(42)19-47-18-22-10-8-7-9-11-22/h7-16,20,26H,17-19H2,1-6H3,(H,38,44)/t26-/m1/s1.

What are the key properties of [(1S)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl] 2-phenylmethoxyacetate?

[(1S)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl] 2-phenylmethoxyacetate has a molecular weight of 692.77 g/mol, XLogP of 4.02, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethyl] 2-phenylmethoxyacetate is sourced from PubChem (CID 129176812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).