3-[(1R)-1-(2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile

C28H32N6O5S — CID 149275735

About 3-[(1R)-1-(2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile

3-[(1R)-1-(2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile (PubChem CID 149275735) has the molecular formula C28H32N6O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is 3-[(1R)-1-(2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile
• PubChem CID: 149275735
• Molecular Formula: C28H32N6O5S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.22
• IUPAC Name: 3-[(1R)-1-(2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile
• SMILES: CCCC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OCCC#N)c2ccccc2OC)c1=O
• InChI: InChI=1S/C28H32N6O5S/c1-6-10-22(35)28(3,4)33-24(36)23-18(2)25(34-30-14-15-31-34)40-26(23)32(27(33)37)17-21(39-16-9-13-29)19-11-7-8-12-20(19)38-5/h7-8,11-12,14-15,21H,6,9-10,16-17H2,1-5H3/t21-/m0/s1
• InChIKey: XRYQPAOCLHHZNK-NRFANRHFSA-N
• XLogP: 3.90
• TPSA: 134.03 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	3.90
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-[(1R)-1-(2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile?

The IUPAC name of 3-[(1R)-1-(2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile (CID 149275735) is 3-[(1R)-1-(2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile.

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

The canonical SMILES for 3-[(1R)-1-(2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile is CCCC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OCCC#N)c2ccccc2OC)c1=O.

What is the InChIKey of 3-[(1R)-1-(2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile?

The InChIKey is XRYQPAOCLHHZNK-NRFANRHFSA-N. The full InChI is InChI=1S/C28H32N6O5S/c1-6-10-22(35)28(3,4)33-24(36)23-18(2)25(34-30-14-15-31-34)40-26(23)32(27(33)37)17-21(39-16-9-13-29)19-11-7-8-12-20(19)38-5/h7-8,11-12,14-15,21H,6,9-10,16-17H2,1-5H3/t21-/m0/s1.

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

3-[(1R)-1-(2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile has a molecular weight of 564.67 g/mol, XLogP of 3.90, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile is sourced from PubChem (CID 149275735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).