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

C19H23N3O6S — CID 90688520

IUPAC5-hydroxy-4,6-dioxo-3-(3-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESCC(C)OCCCN1CN(Cc2ccsc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIInChI=1S/C19H23N3O6S/c1-12(2)28-6-3-5-20-11-21(8-13-4-7-29-10-13)22-9-14(19(26)27)16(23)17(24)15(22)18(20)25/h4,7,9-10,12,24H,3,5-6,8,11H2,1-2H3,(H,26,27)
InChIKeyHYWRBUCQJHUXIO-UHFFFAOYSA-N
MW421.48 g/mol
LogP1.68
Rot. Bonds8

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

5-hydroxy-4,6-dioxo-3-(3-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (PubChem CID 90688520) 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-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
PubChem CID90688520
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name5-hydroxy-4,6-dioxo-3-(3-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESCC(C)OCCCN1CN(Cc2ccsc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIInChI=1S/C19H23N3O6S/c1-12(2)28-6-3-5-20-11-21(8-13-4-7-29-10-13)22-9-14(19(26)27)16(23)17(24)15(22)18(20)25/h4,7,9-10,12,24H,3,5-6,8,11H2,1-2H3,(H,26,27)
InChIKeyHYWRBUCQJHUXIO-UHFFFAOYSA-N
XLogP1.68
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
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'}

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4,6-dioxo-3-(3-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (CID 90688520) is 5-hydroxy-4,6-dioxo-3-(3-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is CC(C)OCCCN1CN(Cc2ccsc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O.
What is the InChIKey of 5-hydroxy-4,6-dioxo-3-(3-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The InChIKey is HYWRBUCQJHUXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-12(2)28-6-3-5-20-11-21(8-13-4-7-29-10-13)22-9-14(19(26)27)16(23)17(24)15(22)18(20)25/h4,7,9-10,12,24H,3,5-6,8,11H2,1-2H3,(H,26,27).
What are the key properties of 5-hydroxy-4,6-dioxo-3-(3-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
5-hydroxy-4,6-dioxo-3-(3-propan-2-yloxypropyl)-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, 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-(3-propan-2-yloxypropyl)-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is sourced from PubChem (CID 90688520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).