3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C23H15ClFN5O3S2 — CID 170772598

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772598) has the molecular formula C23H15ClFN5O3S2 and a molecular weight of 527.99 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 170772598
• Molecular Formula: C23H15ClFN5O3S2
• Molecular Weight: 527.99 g/mol
• Exact Mass: 527.03
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4nc(C)sc24)c(=O)n3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C23H15ClFN5O3S2/c1-11-28-15-9-27-10-17(20(15)34-11)30-22(31)21-16(29(23(30)32)5-3-4-26)8-19(35-21)12-6-18(33-2)14(25)7-13(12)24/h6-10H,3,5H2,1-2H3
• InChIKey: CCWCQKBZFDUGPG-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 102.80 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.99
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772598) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4nc(C)sc24)c(=O)n3CCC#N)c(Cl)cc1F.

What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The InChIKey is CCWCQKBZFDUGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN5O3S2/c1-11-28-15-9-27-10-17(20(15)34-11)30-22(31)21-16(29(23(30)32)5-3-4-26)8-19(35-21)12-6-18(33-2)14(25)7-13(12)24/h6-10H,3,5H2,1-2H3.

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 527.99 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-[1,3]thiazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).