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

C24H17ClFN5O3S — CID 171903465

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(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-(2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903465) has the molecular formula C24H17ClFN5O3S and a molecular weight of 509.95 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(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-(2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903465
• Molecular Formula: C24H17ClFN5O3S
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.07
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(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(c2cncc4ccncc24)C(=O)N3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C24H17ClFN5O3S/c1-34-20-7-14(16(25)8-17(20)26)21-9-18-22(35-21)23(32)31(24(33)30(18)6-2-4-27)19-12-29-10-13-3-5-28-11-15(13)19/h3,5,7-12,18,22H,2,6H2,1H3
• InChIKey: CSEGSQTVAASLKP-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 99.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(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-(2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903465) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(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-(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-(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(c2cncc4ccncc24)C(=O)N3CCC#N)c(Cl)cc1F.

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

The InChIKey is CSEGSQTVAASLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN5O3S/c1-34-20-7-14(16(25)8-17(20)26)21-9-18-22(35-21)23(32)31(24(33)30(18)6-2-4-27)19-12-29-10-13-3-5-28-11-15(13)19/h3,5,7-12,18,22H,2,6H2,1H3.

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(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-(2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 509.95 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2,6-naphthyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).