3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile

C27H20ClFN4O3S — CID 170773590

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile (PubChem CID 170773590) has the molecular formula C27H20ClFN4O3S and a molecular weight of 535.00 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile
• PubChem CID: 170773590
• Molecular Formula: C27H20ClFN4O3S
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.09
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile
• SMILES: COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4ccccc24)c(=O)n3CC(C)(C)C#N)c(Cl)cc1F
• InChI: InChI=1S/C27H20ClFN4O3S/c1-27(2,13-30)14-32-20-10-23(17-8-22(36-3)19(29)9-18(17)28)37-24(20)25(34)33(26(32)35)21-12-31-11-15-6-4-5-7-16(15)21/h4-12H,14H2,1-3H3
• InChIKey: BWOQNBILDVSVDN-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 89.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	5.78
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)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile?

The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile (CID 170773590) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile.

What is the SMILES notation for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile?

The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4ccccc24)c(=O)n3CC(C)(C)C#N)c(Cl)cc1F.

What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile?

The InChIKey is BWOQNBILDVSVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O3S/c1-27(2,13-30)14-32-20-10-23(17-8-22(36-3)19(29)9-18(17)28)37-24(20)25(34)33(26(32)35)21-12-31-11-15-6-4-5-7-16(15)21/h4-12H,14H2,1-3H3.

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile?

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile has a molecular weight of 535.00 g/mol, XLogP of 5.78, 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)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 170773590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).