N-[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide

C24H21FIN5O3S — CID 170396251

About N-[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide

N-[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide (PubChem CID 170396251) has the molecular formula C24H21FIN5O3S and a molecular weight of 605.43 g/mol. Its IUPAC name is N-[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide
• PubChem CID: 170396251
• Molecular Formula: C24H21FIN5O3S
• Molecular Weight: 605.43 g/mol
• Exact Mass: 605.04
• IUPAC Name: N-[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide
• SMILES: CC(=S)Nc1cccc(-n2c(=O)n(C)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
• InChI: InChI=1S/C24H21FIN5O3S/c1-12-20-19(21(29(3)22(12)32)28-18-9-8-14(26)10-17(18)25)23(33)30(4)24(34)31(20)16-7-5-6-15(11-16)27-13(2)35/h5-11,28H,1-4H3,(H,27,35)
• InChIKey: NKSFIQQAFOYCTI-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 90.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.43
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide?

The IUPAC name of N-[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide (CID 170396251) is N-[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide.

What is the SMILES notation for N-[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide?

The canonical SMILES for N-[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide is CC(=S)Nc1cccc(-n2c(=O)n(C)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.

What is the InChIKey of N-[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide?

The InChIKey is NKSFIQQAFOYCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FIN5O3S/c1-12-20-19(21(29(3)22(12)32)28-18-9-8-14(26)10-17(18)25)23(33)30(4)24(34)31(20)16-7-5-6-15(11-16)27-13(2)35/h5-11,28H,1-4H3,(H,27,35).

What are the key properties of N-[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide?

N-[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide has a molecular weight of 605.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]ethanethioamide is sourced from PubChem (CID 170396251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).