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

C22H16ClFN6O2S — CID 171903333

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

3-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903333) has the molecular formula C22H16ClFN6O2S and a molecular weight of 482.93 g/mol. Its IUPAC name is 3-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-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-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903333
• Molecular Formula: C22H16ClFN6O2S
• Molecular Weight: 482.93 g/mol
• Exact Mass: 482.07
• IUPAC Name: 3-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: Cn1ncc2cncc(N3C(=O)C4SC(c5cc(F)ccc5Cl)=CC4N(CCC#N)C3=O)c21
• InChI: InChI=1S/C22H16ClFN6O2S/c1-28-19-12(10-27-28)9-26-11-17(19)30-21(31)20-16(29(22(30)32)6-2-5-25)8-18(33-20)14-7-13(24)3-4-15(14)23/h3-4,7-11,16,20H,2,6H2,1H3
• InChIKey: DPVGGKPNQRFJSJ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 95.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.93
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-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-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903333) is 3-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-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-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-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-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is Cn1ncc2cncc(N3C(=O)C4SC(c5cc(F)ccc5Cl)=CC4N(CCC#N)C3=O)c21.

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

The InChIKey is DPVGGKPNQRFJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6O2S/c1-28-19-12(10-27-28)9-26-11-17(19)30-21(31)20-16(29(22(30)32)6-2-5-25)8-18(33-20)14-7-13(24)3-4-15(14)23/h3-4,7-11,16,20H,2,6H2,1H3.

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

3-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 482.93 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).