2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile

C23H15ClFN5O3S — CID 171903252

About 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile

2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile (PubChem CID 171903252) has the molecular formula C23H15ClFN5O3S and a molecular weight of 495.92 g/mol. Its IUPAC name is 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile
• PubChem CID: 171903252
• Molecular Formula: C23H15ClFN5O3S
• Molecular Weight: 495.92 g/mol
• Exact Mass: 495.06
• IUPAC Name: 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cccnc24)C(=O)N3CC#N)c(Cl)cc1F
• InChI: InChI=1S/C23H15ClFN5O3S/c1-33-18-7-13(14(24)8-15(18)25)19-9-16-21(34-19)22(31)30(23(32)29(16)6-4-26)17-11-27-10-12-3-2-5-28-20(12)17/h2-3,5,7-11,16,21H,6H2,1H3
• InChIKey: UGUKPXOOKUCKPJ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 99.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.92
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile?

The IUPAC name of 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile (CID 171903252) is 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile?

The canonical SMILES for 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cccnc24)C(=O)N3CC#N)c(Cl)cc1F.

What is the InChIKey of 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile?

The InChIKey is UGUKPXOOKUCKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN5O3S/c1-33-18-7-13(14(24)8-15(18)25)19-9-16-21(34-19)22(31)30(23(32)29(16)6-4-26)17-11-27-10-12-3-2-5-28-20(12)17/h2-3,5,7-11,16,21H,6H2,1H3.

What are the key properties of 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile?

2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile has a molecular weight of 495.92 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 171903252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).