4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid

C10H9N3O4S2 — CID 79139886

IUPAC4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid
SMILESCn1nc(Sc2csc(C(=O)O)c2)c(=O)n(C)c1=O
InChIInChI=1S/C10H9N3O4S2/c1-12-8(14)7(11-13(2)10(12)17)19-5-3-6(9(15)16)18-4-5/h3-4H,1-2H3,(H,15,16)
InChIKeyLCULWLNUMINYDH-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.39
Rot. Bonds3

About 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid

4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid (PubChem CID 79139886) has the molecular formula C10H9N3O4S2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid
PubChem CID79139886
Molecular FormulaC10H9N3O4S2
Molecular Weight299.33 g/mol
Exact Mass299.00
IUPAC Name4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid
SMILESCn1nc(Sc2csc(C(=O)O)c2)c(=O)n(C)c1=O
InChIInChI=1S/C10H9N3O4S2/c1-12-8(14)7(11-13(2)10(12)17)19-5-3-6(9(15)16)18-4-5/h3-4H,1-2H3,(H,15,16)
InChIKeyLCULWLNUMINYDH-UHFFFAOYSA-N
XLogP0.39
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid (CID 79139886) is 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid is Cn1nc(Sc2csc(C(=O)O)c2)c(=O)n(C)c1=O.
What is the InChIKey of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid?
The InChIKey is LCULWLNUMINYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4S2/c1-12-8(14)7(11-13(2)10(12)17)19-5-3-6(9(15)16)18-4-5/h3-4H,1-2H3,(H,15,16).
What are the key properties of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid?
4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79139886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).