5-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid

C11H11N3O4S2 — CID 107785539

IUPAC5-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C11H11N3O4S2/c1-5-6(3-7(20-5)10(17)18)4-19-11-12-8(15)9(16)13-14(11)2/h3H,4H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyRMBHQXOIAFUJBS-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.83
Rot. Bonds4

About 5-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid

5-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid (PubChem CID 107785539) has the molecular formula C11H11N3O4S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 5-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
PubChem CID107785539
Molecular FormulaC11H11N3O4S2
Molecular Weight313.36 g/mol
Exact Mass313.02
IUPAC Name5-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C11H11N3O4S2/c1-5-6(3-7(20-5)10(17)18)4-19-11-12-8(15)9(16)13-14(11)2/h3H,4H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyRMBHQXOIAFUJBS-UHFFFAOYSA-N
XLogP0.83
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid (CID 107785539) is 5-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CSc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 5-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The InChIKey is RMBHQXOIAFUJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S2/c1-5-6(3-7(20-5)10(17)18)4-19-11-12-8(15)9(16)13-14(11)2/h3H,4H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 5-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
5-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 107785539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).