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

C24H15ClF2N4O2S — CID 171903490

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

3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903490) has the molecular formula C24H15ClF2N4O2S and a molecular weight of 496.93 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-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-(6-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903490
• Molecular Formula: C24H15ClF2N4O2S
• Molecular Weight: 496.93 g/mol
• Exact Mass: 496.06
• IUPAC Name: 3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: N#CCCN1C(=O)N(c2cncc3ccc(F)cc23)C(=O)C2SC(c3ccc(F)cc3Cl)=CC21
• InChI: InChI=1S/C24H15ClF2N4O2S/c25-18-9-15(27)4-5-16(18)21-10-19-22(34-21)23(32)31(24(33)30(19)7-1-6-28)20-12-29-11-13-2-3-14(26)8-17(13)20/h2-5,8-12,19,22H,1,7H2
• InChIKey: GLVOTOQGWKCBKA-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 77.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.93
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-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-(6-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903490) is 3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-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-(6-fluoroisoquinolin-4-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-(6-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is N#CCCN1C(=O)N(c2cncc3ccc(F)cc23)C(=O)C2SC(c3ccc(F)cc3Cl)=CC21.

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

The InChIKey is GLVOTOQGWKCBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF2N4O2S/c25-18-9-15(27)4-5-16(18)21-10-19-22(34-21)23(32)31(24(33)30(19)7-1-6-28)20-12-29-11-13-2-3-14(26)8-17(13)20/h2-5,8-12,19,22H,1,7H2.

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

3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 496.93 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluorophenyl)-3-(6-fluoroisoquinolin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).