3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)thieno[3,2-d]pyrimidin-1-yl]propanenitrile

C25H20ClFN4O3S — CID 170772219

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)thieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)thieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772219) has the molecular formula C25H20ClFN4O3S and a molecular weight of 510.98 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)thieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)thieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 170772219
• Molecular Formula: C25H20ClFN4O3S
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.09
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)thieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4c2CCCC4)c(=O)n3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C25H20ClFN4O3S/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/h9-13H,2-6,8H2,1H3
• InChIKey: MGFMJJFDMAERLX-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 89.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)thieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)thieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772219) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)thieno[3,2-d]pyrimidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)thieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)thieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4c2CCCC4)c(=O)n3CCC#N)c(Cl)cc1F.

What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)thieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The InChIKey is MGFMJJFDMAERLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O3S/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/h9-13H,2-6,8H2,1H3.

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)thieno[3,2-d]pyrimidin-1-yl]propanenitrile?

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)thieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 510.98 g/mol, XLogP of 4.87, 5 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-fluoro-5-methoxyphenyl)-2,4-dioxo-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)thieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).