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

C10H9N3O4S2 — CID 79140540

IUPAC4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid
SMILESCOc1nc(OC)nc(Sc2csc(C(=O)O)c2)n1
InChIInChI=1S/C10H9N3O4S2/c1-16-8-11-9(17-2)13-10(12-8)19-5-3-6(7(14)15)18-4-5/h3-4H,1-2H3,(H,14,15)
InChIKeyFXFFZDVQCGKUND-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.80
Rot. Bonds5

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

4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid (PubChem CID 79140540) has the molecular formula C10H9N3O4S2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid
PubChem CID79140540
Molecular FormulaC10H9N3O4S2
Molecular Weight299.33 g/mol
Exact Mass299.00
IUPAC Name4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid
SMILESCOc1nc(OC)nc(Sc2csc(C(=O)O)c2)n1
InChIInChI=1S/C10H9N3O4S2/c1-16-8-11-9(17-2)13-10(12-8)19-5-3-6(7(14)15)18-4-5/h3-4H,1-2H3,(H,14,15)
InChIKeyFXFFZDVQCGKUND-UHFFFAOYSA-N
XLogP1.80
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid (CID 79140540) is 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid is COc1nc(OC)nc(Sc2csc(C(=O)O)c2)n1.
What is the InChIKey of 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid?
The InChIKey is FXFFZDVQCGKUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4S2/c1-16-8-11-9(17-2)13-10(12-8)19-5-3-6(7(14)15)18-4-5/h3-4H,1-2H3,(H,14,15).
What are the key properties of 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid?
4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79140540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).