3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile

C30H35FN6O5S — CID 157159739

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

3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile (PubChem CID 157159739) has the molecular formula C30H35FN6O5S and a molecular weight of 610.71 g/mol. Its IUPAC name is 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile
• PubChem CID: 157159739
• Molecular Formula: C30H35FN6O5S
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.24
• IUPAC Name: 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile
• SMILES: COc1ccc(F)cc1C(C)(Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N
• InChI: InChI=1S/C30H35FN6O5S/c1-18(2)15-23(38)29(4,5)36-25(39)24-19(3)26(37-33-12-13-34-37)43-27(24)35(28(36)40)17-30(6,42-14-8-11-32)21-16-20(31)9-10-22(21)41-7/h9-10,12-13,16,18H,8,14-15,17H2,1-7H3
• InChIKey: GCPCXYGOBATQTH-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 134.03 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile (CID 157159739) is 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile.

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

The canonical SMILES for 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile is COc1ccc(F)cc1C(C)(Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.

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

The InChIKey is GCPCXYGOBATQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O5S/c1-18(2)15-23(38)29(4,5)36-25(39)24-19(3)26(37-33-12-13-34-37)43-27(24)35(28(36)40)17-30(6,42-14-8-11-32)21-16-20(31)9-10-22(21)41-7/h9-10,12-13,16,18H,8,14-15,17H2,1-7H3.

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

3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile has a molecular weight of 610.71 g/mol, XLogP of 4.46, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-2-(5-fluoro-2-methoxyphenyl)propan-2-yl]oxypropanenitrile is sourced from PubChem (CID 157159739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).