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

C19H23N3O6S — CID 90968556

IUPAC5-hydroxy-4,6-dioxo-3-(3-propoxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESCCCOCCCN1CN(Cc2ccsc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIInChI=1S/C19H23N3O6S/c1-2-6-28-7-3-5-20-12-21(9-13-4-8-29-11-13)22-10-14(19(26)27)16(23)17(24)15(22)18(20)25/h4,8,10-11,24H,2-3,5-7,9,12H2,1H3,(H,26,27)
InChIKeyILJUWOGXRXLKQE-UHFFFAOYSA-N
MW421.48 g/mol
LogP1.68
Rot. Bonds9

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

5-hydroxy-4,6-dioxo-3-(3-propoxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (PubChem CID 90968556) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is 5-hydroxy-4,6-dioxo-3-(3-propoxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4,6-dioxo-3-(3-propoxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
PubChem CID90968556
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name5-hydroxy-4,6-dioxo-3-(3-propoxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESCCCOCCCN1CN(Cc2ccsc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIInChI=1S/C19H23N3O6S/c1-2-6-28-7-3-5-20-12-21(9-13-4-8-29-11-13)22-10-14(19(26)27)16(23)17(24)15(22)18(20)25/h4,8,10-11,24H,2-3,5-7,9,12H2,1H3,(H,26,27)
InChIKeyILJUWOGXRXLKQE-UHFFFAOYSA-N
XLogP1.68
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4,6-dioxo-3-(3-propoxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The IUPAC name of 5-hydroxy-4,6-dioxo-3-(3-propoxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (CID 90968556) is 5-hydroxy-4,6-dioxo-3-(3-propoxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid.
What is the SMILES notation for 5-hydroxy-4,6-dioxo-3-(3-propoxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The canonical SMILES for 5-hydroxy-4,6-dioxo-3-(3-propoxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is CCCOCCCN1CN(Cc2ccsc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O.
What is the InChIKey of 5-hydroxy-4,6-dioxo-3-(3-propoxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The InChIKey is ILJUWOGXRXLKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-2-6-28-7-3-5-20-12-21(9-13-4-8-29-11-13)22-10-14(19(26)27)16(23)17(24)15(22)18(20)25/h4,8,10-11,24H,2-3,5-7,9,12H2,1H3,(H,26,27).
What are the key properties of 5-hydroxy-4,6-dioxo-3-(3-propoxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
5-hydroxy-4,6-dioxo-3-(3-propoxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid has a molecular weight of 421.48 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4,6-dioxo-3-(3-propoxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is sourced from PubChem (CID 90968556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).