7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C24H23F2N3O5S — CID 147646990

About 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 147646990) has the molecular formula C24H23F2N3O5S and a molecular weight of 503.53 g/mol. Its IUPAC name is 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

• Compound Name: 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 147646990
• Molecular Formula: C24H23F2N3O5S
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.13
• IUPAC Name: 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: COCCN1CN(Cc2ccsc2)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
• InChI: InChI=1S/C24H23F2N3O5S/c1-34-8-7-27-14-28(11-15-6-9-35-13-15)29-12-18(22(31)23(32)21(29)24(27)33)20(30)5-3-16-2-4-17(25)10-19(16)26/h2,4,6,9-10,12-13,32H,3,5,7-8,11,14H2,1H3
• InChIKey: GITGJCBJHGQOSQ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The IUPAC name of 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 147646990) is 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

What is the SMILES notation for 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The canonical SMILES for 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is COCCN1CN(Cc2ccsc2)n2cc(C(=O)CCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.

What is the InChIKey of 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The InChIKey is GITGJCBJHGQOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O5S/c1-34-8-7-27-14-28(11-15-6-9-35-13-15)29-12-18(22(31)23(32)21(29)24(27)33)20(30)5-3-16-2-4-17(25)10-19(16)26/h2,4,6,9-10,12-13,32H,3,5,7-8,11,14H2,1H3.

What are the key properties of 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 503.53 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-3-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 147646990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).