3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C25H18ClFN4O3S — CID 171903188

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903188) has the molecular formula C25H18ClFN4O3S and a molecular weight of 508.96 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903188
• Molecular Formula: C25H18ClFN4O3S
• Molecular Weight: 508.96 g/mol
• Exact Mass: 508.08
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccccc24)C(=O)N3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C25H18ClFN4O3S/c1-34-21-9-16(17(26)10-18(21)27)22-11-19-23(35-22)24(32)31(25(33)30(19)8-4-7-28)20-13-29-12-14-5-2-3-6-15(14)20/h2-3,5-6,9-13,19,23H,4,8H2,1H3
• InChIKey: CDBQWAITEPWSBK-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 86.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.96
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903188) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-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-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccccc24)C(=O)N3CCC#N)c(Cl)cc1F.

What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The InChIKey is CDBQWAITEPWSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O3S/c1-34-21-9-16(17(26)10-18(21)27)22-11-19-23(35-22)24(32)31(25(33)30(19)8-4-7-28)20-13-29-12-14-5-2-3-6-15(14)20/h2-3,5-6,9-13,19,23H,4,8H2,1H3.

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 508.96 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).