3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(E)-2-[(1,2-dimethylimidazol-4-yl)methylideneamino]ethenyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C24H20ClFN6O3S — CID 170772206

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(E)-2-[(1,2-dimethylimidazol-4-yl)methylideneamino]ethenyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(E)-2-[(1,2-dimethylimidazol-4-yl)methylideneamino]ethenyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772206) has the molecular formula C24H20ClFN6O3S and a molecular weight of 526.98 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(E)-2-[(1,2-dimethylimidazol-4-yl)methylideneamino]ethenyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(E)-2-[(1,2-dimethylimidazol-4-yl)methylideneamino]ethenyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 170772206
• Molecular Formula: C24H20ClFN6O3S
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.10
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(E)-2-[(1,2-dimethylimidazol-4-yl)methylideneamino]ethenyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(-c2cc3c(s2)c(=O)n(/C=C/N=C/c2cn(C)c(C)n2)c(=O)n3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C24H20ClFN6O3S/c1-14-29-15(13-30(14)2)12-28-6-8-32-23(33)22-19(31(24(32)34)7-4-5-27)11-21(36-22)16-9-20(35-3)18(26)10-17(16)25/h6,8-13H,4,7H2,1-3H3/b8-6+,28-12+
• InChIKey: RDQOQTXXVYAWNV-CUTMZQIESA-N
• XLogP: 4.20
• TPSA: 107.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(E)-2-[(1,2-dimethylimidazol-4-yl)methylideneamino]ethenyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(E)-2-[(1,2-dimethylimidazol-4-yl)methylideneamino]ethenyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772206) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(E)-2-[(1,2-dimethylimidazol-4-yl)methylideneamino]ethenyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(E)-2-[(1,2-dimethylimidazol-4-yl)methylideneamino]ethenyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(E)-2-[(1,2-dimethylimidazol-4-yl)methylideneamino]ethenyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(-c2cc3c(s2)c(=O)n(/C=C/N=C/c2cn(C)c(C)n2)c(=O)n3CCC#N)c(Cl)cc1F.

What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(E)-2-[(1,2-dimethylimidazol-4-yl)methylideneamino]ethenyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The InChIKey is RDQOQTXXVYAWNV-CUTMZQIESA-N. The full InChI is InChI=1S/C24H20ClFN6O3S/c1-14-29-15(13-30(14)2)12-28-6-8-32-23(33)22-19(31(24(32)34)7-4-5-27)11-21(36-22)16-9-20(35-3)18(26)10-17(16)25/h6,8-13H,4,7H2,1-3H3/b8-6+,28-12+.

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(E)-2-[(1,2-dimethylimidazol-4-yl)methylideneamino]ethenyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(E)-2-[(1,2-dimethylimidazol-4-yl)methylideneamino]ethenyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 526.98 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[(E)-2-[(1,2-dimethylimidazol-4-yl)methylideneamino]ethenyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).