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

C25H19ClFN5O4S — CID 171903520

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903520) has the molecular formula C25H19ClFN5O4S and a molecular weight of 539.98 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-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-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903520
• Molecular Formula: C25H19ClFN5O4S
• Molecular Weight: 539.98 g/mol
• Exact Mass: 539.08
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccn(C)c(=O)c24)C(=O)N3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C25H19ClFN5O4S/c1-30-7-4-13-11-29-12-18(21(13)23(30)33)32-24(34)22-17(31(25(32)35)6-3-5-28)10-20(37-22)14-8-19(36-2)16(27)9-15(14)26/h4,7-12,17,22H,3,6H2,1-2H3
• InChIKey: AFFUICVPLFODLQ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 108.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.98
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-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-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903520) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-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-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-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-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccn(C)c(=O)c24)C(=O)N3CCC#N)c(Cl)cc1F.

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

The InChIKey is AFFUICVPLFODLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O4S/c1-30-7-4-13-11-29-12-18(21(13)23(30)33)32-24(34)22-17(31(25(32)35)6-3-5-28)10-20(37-22)14-8-19(36-2)16(27)9-15(14)26/h4,7-12,17,22H,3,6H2,1-2H3.

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 539.98 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).