3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile

C45H27Cl4F2N9O6S2 — CID 170773944

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170773944) has the molecular formula C45H27Cl4F2N9O6S2 and a molecular weight of 1033.71 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 170773944
• Molecular Formula: C45H27Cl4F2N9O6S2
• Molecular Weight: 1033.71 g/mol
• Exact Mass: 1031.02
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc(Cl)c2Cl)c(=O)n3CCC#N)c(Cl)cc1F.COc1cc(-c2cc3c(s2)c(=O)n(-c2nncc4ccccc24)c(=O)n3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C24H15ClFN5O3S.C21H12Cl3FN4O3S/c1-34-19-9-15(16(25)10-17(19)26)20-11-18-21(35-20)23(32)31(24(33)30(18)8-4-7-27)22-14-6-3-2-5-13(14)12-28-29-22;1-32-16-5-10(11(22)6-13(16)25)17-7-14-19(33-17)20(30)29(21(31)28(14)4-2-3-26)15-9-27-8-12(23)18(15)24/h2-3,5-6,9-12H,4,8H2,1H3;5-9H,2,4H2,1H3
• InChIKey: ONGNINVTZWAFTC-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 192.71 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.71
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170773944) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc(Cl)c2Cl)c(=O)n3CCC#N)c(Cl)cc1F.COc1cc(-c2cc3c(s2)c(=O)n(-c2nncc4ccccc24)c(=O)n3CCC#N)c(Cl)cc1F.

What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The InChIKey is ONGNINVTZWAFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClFN5O3S.C21H12Cl3FN4O3S/c1-34-19-9-15(16(25)10-17(19)26)20-11-18-21(35-20)23(32)31(24(33)30(18)8-4-7-27)22-14-6-3-2-5-13(14)12-28-29-22;1-32-16-5-10(11(22)6-13(16)25)17-7-14-19(33-17)20(30)29(21(31)28(14)4-2-3-26)15-9-27-8-12(23)18(15)24/h2-3,5-6,9-12H,4,8H2,1H3;5-9H,2,4H2,1H3.

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile?

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 1033.71 g/mol, XLogP of 9.84, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170773944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).