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

C22H17ClF2N4O3S — CID 171903458

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-fluoro-4-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903458) has the molecular formula C22H17ClF2N4O3S and a molecular weight of 490.92 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-fluoro-4-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-fluoro-4-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903458
• Molecular Formula: C22H17ClF2N4O3S
• Molecular Weight: 490.92 g/mol
• Exact Mass: 490.07
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-fluoro-4-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2c(C)ccnc2F)C(=O)N3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C22H17ClF2N4O3S/c1-11-4-6-27-20(25)18(11)29-21(30)19-15(28(22(29)31)7-3-5-26)10-17(33-19)12-8-16(32-2)14(24)9-13(12)23/h4,6,8-10,15,19H,3,7H2,1-2H3
• InChIKey: BCSIVWGAJWKOQJ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 86.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.92
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-fluoro-4-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903458) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-fluoro-4-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

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

The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-fluoro-4-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2c(C)ccnc2F)C(=O)N3CCC#N)c(Cl)cc1F.

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

The InChIKey is BCSIVWGAJWKOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4O3S/c1-11-4-6-27-20(25)18(11)29-21(30)19-15(28(22(29)31)7-3-5-26)10-17(33-19)12-8-16(32-2)14(24)9-13(12)23/h4,6,8-10,15,19H,3,7H2,1-2H3.

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-fluoro-4-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 490.92 g/mol, XLogP of 4.54, 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)-3-(2-fluoro-4-methyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).