3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C22H15ClF4N4O3S — CID 171903405

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903405) has the molecular formula C22H15ClF4N4O3S and a molecular weight of 526.90 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903405
• Molecular Formula: C22H15ClF4N4O3S
• Molecular Weight: 526.90 g/mol
• Exact Mass: 526.05
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cnccc2C(F)(F)F)C(=O)N3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C22H15ClF4N4O3S/c1-34-17-7-11(13(23)8-14(17)24)18-9-15-19(35-18)20(32)31(21(33)30(15)6-2-4-28)16-10-29-5-3-12(16)22(25,26)27/h3,5,7-10,15,19H,2,6H2,1H3
• InChIKey: PHEBWDZQTZITSJ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 86.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.90
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903405) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydrothieno[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-[4-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cnccc2C(F)(F)F)C(=O)N3CCC#N)c(Cl)cc1F.

What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The InChIKey is PHEBWDZQTZITSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N4O3S/c1-34-17-7-11(13(23)8-14(17)24)18-9-15-19(35-18)20(32)31(21(33)30(15)6-2-4-28)16-10-29-5-3-12(16)22(25,26)27/h3,5,7-10,15,19H,2,6H2,1H3.

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 526.90 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).