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

C18H21N3O6S — CID 90786927

IUPAC5-hydroxy-4,6-dioxo-3-(2-propoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESCCCOCCN1CN(Cc2ccsc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIInChI=1S/C18H21N3O6S/c1-2-5-27-6-4-19-11-20(8-12-3-7-28-10-12)21-9-13(18(25)26)15(22)16(23)14(21)17(19)24/h3,7,9-10,23H,2,4-6,8,11H2,1H3,(H,25,26)
InChIKeyUCTZAPMDKZJELT-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.29
Rot. Bonds8

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

5-hydroxy-4,6-dioxo-3-(2-propoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (PubChem CID 90786927) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is 5-hydroxy-4,6-dioxo-3-(2-propoxyethyl)-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-(2-propoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
PubChem CID90786927
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name5-hydroxy-4,6-dioxo-3-(2-propoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESCCCOCCN1CN(Cc2ccsc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIInChI=1S/C18H21N3O6S/c1-2-5-27-6-4-19-11-20(8-12-3-7-28-10-12)21-9-13(18(25)26)15(22)16(23)14(21)17(19)24/h3,7,9-10,23H,2,4-6,8,11H2,1H3,(H,25,26)
InChIKeyUCTZAPMDKZJELT-UHFFFAOYSA-N
XLogP1.29
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.29
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-(2-propoxyethyl)-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-(2-propoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (CID 90786927) is 5-hydroxy-4,6-dioxo-3-(2-propoxyethyl)-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-(2-propoxyethyl)-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-(2-propoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is CCCOCCN1CN(Cc2ccsc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O.
What is the InChIKey of 5-hydroxy-4,6-dioxo-3-(2-propoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The InChIKey is UCTZAPMDKZJELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-2-5-27-6-4-19-11-20(8-12-3-7-28-10-12)21-9-13(18(25)26)15(22)16(23)14(21)17(19)24/h3,7,9-10,23H,2,4-6,8,11H2,1H3,(H,25,26).
What are the key properties of 5-hydroxy-4,6-dioxo-3-(2-propoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
5-hydroxy-4,6-dioxo-3-(2-propoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid has a molecular weight of 407.45 g/mol, XLogP of 1.29, 8 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-(2-propoxyethyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is sourced from PubChem (CID 90786927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).