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

C16H17N3O6S — CID 90852436

IUPAC5-hydroxy-3-(2-methoxyethyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESCOCCN1CN(Cc2cccs2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIInChI=1S/C16H17N3O6S/c1-25-5-4-17-9-18(7-10-3-2-6-26-10)19-8-11(16(23)24)13(20)14(21)12(19)15(17)22/h2-3,6,8,21H,4-5,7,9H2,1H3,(H,23,24)
InChIKeyCIVLCSBBAAIVTL-UHFFFAOYSA-N
MW379.39 g/mol
LogP0.51
Rot. Bonds6

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

5-hydroxy-3-(2-methoxyethyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (PubChem CID 90852436) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is 5-hydroxy-3-(2-methoxyethyl)-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-(2-methoxyethyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
PubChem CID90852436
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name5-hydroxy-3-(2-methoxyethyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESCOCCN1CN(Cc2cccs2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIInChI=1S/C16H17N3O6S/c1-25-5-4-17-9-18(7-10-3-2-6-26-10)19-8-11(16(23)24)13(20)14(21)12(19)15(17)22/h2-3,6,8,21H,4-5,7,9H2,1H3,(H,23,24)
InChIKeyCIVLCSBBAAIVTL-UHFFFAOYSA-N
XLogP0.51
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(2-methoxyethyl)-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-(2-methoxyethyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (CID 90852436) is 5-hydroxy-3-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is COCCN1CN(Cc2cccs2)n2cc(C(=O)O)c(=O)c(O)c2C1=O.
What is the InChIKey of 5-hydroxy-3-(2-methoxyethyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The InChIKey is CIVLCSBBAAIVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-25-5-4-17-9-18(7-10-3-2-6-26-10)19-8-11(16(23)24)13(20)14(21)12(19)15(17)22/h2-3,6,8,21H,4-5,7,9H2,1H3,(H,23,24).
What are the key properties of 5-hydroxy-3-(2-methoxyethyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
5-hydroxy-3-(2-methoxyethyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid has a molecular weight of 379.39 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(2-methoxyethyl)-4,6-dioxo-1-(thiophen-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is sourced from PubChem (CID 90852436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).