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

C22H15ClFN7O3S — CID 170772422

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[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-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772422) has the molecular formula C22H15ClFN7O3S and a molecular weight of 511.93 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[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-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 170772422
• Molecular Formula: C22H15ClFN7O3S
• Molecular Weight: 511.93 g/mol
• Exact Mass: 511.06
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4nnn(C)c24)c(=O)n3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C22H15ClFN7O3S/c1-29-19-14(27-28-29)9-26-10-16(19)31-21(32)20-15(30(22(31)33)5-3-4-25)8-18(35-20)11-6-17(34-2)13(24)7-12(11)23/h6-10H,3,5H2,1-2H3
• InChIKey: FKGXNCHUNWKZNI-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 120.62 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.93
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[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-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772422) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[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-(1-methyltriazolo[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-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4nnn(C)c24)c(=O)n3CCC#N)c(Cl)cc1F.

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

The InChIKey is FKGXNCHUNWKZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN7O3S/c1-29-19-14(27-28-29)9-26-10-16(19)31-21(32)20-15(30(22(31)33)5-3-4-25)8-18(35-20)11-6-17(34-2)13(24)7-12(11)23/h6-10H,3,5H2,1-2H3.

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[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-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 511.93 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).