5-hydroxy-3-(3-methoxypropyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid

C17H19N3O6S — CID 69324671

IUPAC5-hydroxy-3-(3-methoxypropyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESCOCCCN1CN(Cc2cccs2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIInChI=1S/C17H19N3O6S/c1-26-6-3-5-18-10-19(8-11-4-2-7-27-11)20-9-12(17(24)25)14(21)15(22)13(20)16(18)23/h2,4,7,9,22H,3,5-6,8,10H2,1H3,(H,24,25)
InChIKeyIPBHGVFMYUOIKJ-UHFFFAOYSA-N
MW393.42 g/mol
LogP0.90
Rot. Bonds7

About 5-hydroxy-3-(3-methoxypropyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid

5-hydroxy-3-(3-methoxypropyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (PubChem CID 69324671) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is 5-hydroxy-3-(3-methoxypropyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-3-(3-methoxypropyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
PubChem CID69324671
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name5-hydroxy-3-(3-methoxypropyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESCOCCCN1CN(Cc2cccs2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIInChI=1S/C17H19N3O6S/c1-26-6-3-5-18-10-19(8-11-4-2-7-27-11)20-9-12(17(24)25)14(21)15(22)13(20)16(18)23/h2,4,7,9,22H,3,5-6,8,10H2,1H3,(H,24,25)
InChIKeyIPBHGVFMYUOIKJ-UHFFFAOYSA-N
XLogP0.90
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-hydroxy-3-(3-methoxypropyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(3-methoxypropyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The IUPAC name of 5-hydroxy-3-(3-methoxypropyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (CID 69324671) is 5-hydroxy-3-(3-methoxypropyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid.
What is the SMILES notation for 5-hydroxy-3-(3-methoxypropyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The canonical SMILES for 5-hydroxy-3-(3-methoxypropyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is COCCCN1CN(Cc2cccs2)n2cc(C(=O)O)c(=O)c(O)c2C1=O.
What is the InChIKey of 5-hydroxy-3-(3-methoxypropyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The InChIKey is IPBHGVFMYUOIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-26-6-3-5-18-10-19(8-11-4-2-7-27-11)20-9-12(17(24)25)14(21)15(22)13(20)16(18)23/h2,4,7,9,22H,3,5-6,8,10H2,1H3,(H,24,25).
What are the key properties of 5-hydroxy-3-(3-methoxypropyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
5-hydroxy-3-(3-methoxypropyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid has a molecular weight of 393.42 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(3-methoxypropyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is sourced from PubChem (CID 69324671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).