[(1S)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] 2-hydroxy-2-methylpropanoate

C30H36FN5O7S — CID 159145692

About [(1S)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] 2-hydroxy-2-methylpropanoate

[(1S)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] 2-hydroxy-2-methylpropanoate (PubChem CID 159145692) has the molecular formula C30H36FN5O7S and a molecular weight of 629.71 g/mol. Its IUPAC name is [(1S)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] 2-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: [(1S)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] 2-hydroxy-2-methylpropanoate
• PubChem CID: 159145692
• Molecular Formula: C30H36FN5O7S
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.23
• IUPAC Name: [(1S)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] 2-hydroxy-2-methylpropanoate
• SMILES: COc1ccc(F)cc1[C@@H](Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC(=O)C(C)(C)O
• InChI: InChI=1S/C30H36FN5O7S/c1-16(2)13-22(37)29(4,5)35-24(38)23-17(3)25(36-32-11-12-33-36)44-26(23)34(28(35)40)15-21(43-27(39)30(6,7)41)19-14-18(31)9-10-20(19)42-8/h9-12,14,16,21,41H,13,15H2,1-8H3/t21-/m1/s1
• InChIKey: KIQMQQKGFGSBMF-OAQYLSRUSA-N
• XLogP: 3.67
• TPSA: 147.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] 2-hydroxy-2-methylpropanoate?

The IUPAC name of [(1S)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] 2-hydroxy-2-methylpropanoate (CID 159145692) is [(1S)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] 2-hydroxy-2-methylpropanoate.

What is the SMILES notation for [(1S)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] 2-hydroxy-2-methylpropanoate?

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

What is the InChIKey of [(1S)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] 2-hydroxy-2-methylpropanoate?

The InChIKey is KIQMQQKGFGSBMF-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H36FN5O7S/c1-16(2)13-22(37)29(4,5)35-24(38)23-17(3)25(36-32-11-12-33-36)44-26(23)34(28(35)40)15-21(43-27(39)30(6,7)41)19-14-18(31)9-10-20(19)42-8/h9-12,14,16,21,41H,13,15H2,1-8H3/t21-/m1/s1.

What are the key properties of [(1S)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] 2-hydroxy-2-methylpropanoate?

[(1S)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] 2-hydroxy-2-methylpropanoate has a molecular weight of 629.71 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethyl] 2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 159145692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).