3-[6-(2-chloro-4-fluorophenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C21H15ClFN7O2S — CID 171903317

About 3-[6-(2-chloro-4-fluorophenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4-fluorophenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903317) has the molecular formula C21H15ClFN7O2S and a molecular weight of 483.92 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluorophenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluorophenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903317
• Molecular Formula: C21H15ClFN7O2S
• Molecular Weight: 483.92 g/mol
• Exact Mass: 483.07
• IUPAC Name: 3-[6-(2-chloro-4-fluorophenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: Cn1nnc2cncc(N3C(=O)C4SC(c5ccc(F)cc5Cl)=CC4N(CCC#N)C3=O)c21
• InChI: InChI=1S/C21H15ClFN7O2S/c1-28-18-14(26-27-28)9-25-10-16(18)30-20(31)19-15(29(21(30)32)6-2-5-24)8-17(33-19)12-4-3-11(23)7-13(12)22/h3-4,7-10,15,19H,2,6H2,1H3
• InChIKey: DJMFECJUYJBTSV-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 108.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.92
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluorophenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The IUPAC name of 3-[6-(2-chloro-4-fluorophenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903317) is 3-[6-(2-chloro-4-fluorophenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[6-(2-chloro-4-fluorophenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The canonical SMILES for 3-[6-(2-chloro-4-fluorophenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is Cn1nnc2cncc(N3C(=O)C4SC(c5ccc(F)cc5Cl)=CC4N(CCC#N)C3=O)c21.

What is the InChIKey of 3-[6-(2-chloro-4-fluorophenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The InChIKey is DJMFECJUYJBTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN7O2S/c1-28-18-14(26-27-28)9-25-10-16(18)30-20(31)19-15(29(21(30)32)6-2-5-24)8-17(33-19)12-4-3-11(23)7-13(12)22/h3-4,7-10,15,19H,2,6H2,1H3.

What are the key properties of 3-[6-(2-chloro-4-fluorophenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

3-[6-(2-chloro-4-fluorophenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 483.92 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluorophenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).