[3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-5-methanimidoyl-4-pyridinyl]-methylazanium

C23H19ClFN6O3S+ — CID 170773529

About [3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-5-methanimidoyl-4-pyridinyl]-methylazanium

[3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-5-methanimidoyl-4-pyridinyl]-methylazanium (PubChem CID 170773529) has the molecular formula C23H19ClFN6O3S+ and a molecular weight of 513.96 g/mol. Its IUPAC name is [3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-5-methanimidoyl-4-pyridinyl]-methylazanium.

Molecular Properties

• Compound Name: [3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-5-methanimidoyl-4-pyridinyl]-methylazanium
• PubChem CID: 170773529
• Molecular Formula: C23H19ClFN6O3S+
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.09
• IUPAC Name: [3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-5-methanimidoyl-4-pyridinyl]-methylazanium
• SMILES: [H]/N=C/c1cncc(-n2c(=O)c3sc(-c4cc(OC)c(F)cc4Cl)cc3n(CCC#N)c2=O)c1[NH2+]C
• InChI: InChI=1S/C23H18ClFN6O3S/c1-28-20-12(9-27)10-29-11-17(20)31-22(32)21-16(30(23(31)33)5-3-4-26)8-19(35-21)13-6-18(34-2)15(25)7-14(13)24/h6-11,27H,3,5H2,1-2H3,(H,28,29)/p+1/b27-9+
• InChIKey: HHEMSSKRSQYXBW-OXUBWTJQSA-O
• XLogP: 2.81
• TPSA: 130.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.96
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-5-methanimidoyl-4-pyridinyl]-methylazanium?

The IUPAC name of [3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-5-methanimidoyl-4-pyridinyl]-methylazanium (CID 170773529) is [3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-5-methanimidoyl-4-pyridinyl]-methylazanium.

What is the SMILES notation for [3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-5-methanimidoyl-4-pyridinyl]-methylazanium?

The canonical SMILES for [3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-5-methanimidoyl-4-pyridinyl]-methylazanium is [H]/N=C/c1cncc(-n2c(=O)c3sc(-c4cc(OC)c(F)cc4Cl)cc3n(CCC#N)c2=O)c1[NH2+]C.

What is the InChIKey of [3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-5-methanimidoyl-4-pyridinyl]-methylazanium?

The InChIKey is HHEMSSKRSQYXBW-OXUBWTJQSA-O. The full InChI is InChI=1S/C23H18ClFN6O3S/c1-28-20-12(9-27)10-29-11-17(20)31-22(32)21-16(30(23(31)33)5-3-4-26)8-19(35-21)13-6-18(34-2)15(25)7-14(13)24/h6-11,27H,3,5H2,1-2H3,(H,28,29)/p+1/b27-9+.

What are the key properties of [3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-5-methanimidoyl-4-pyridinyl]-methylazanium?

[3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-5-methanimidoyl-4-pyridinyl]-methylazanium has a molecular weight of 513.96 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-5-methanimidoyl-4-pyridinyl]-methylazanium is sourced from PubChem (CID 170773529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).