4-but-3-yn-2-yloxy-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C12H10N2O3S — CID 106794617

IUPAC4-but-3-yn-2-yloxy-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESC#CC(C)Oc1ncnc2sc(C(=O)O)c(C)c12
InChIInChI=1S/C12H10N2O3S/c1-4-6(2)17-10-8-7(3)9(12(15)16)18-11(8)14-5-13-10/h1,5-6H,2-3H3,(H,15,16)
InChIKeyTZHSJWOQDUVXJS-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.10
Rot. Bonds3

About 4-but-3-yn-2-yloxy-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-but-3-yn-2-yloxy-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 106794617) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 4-but-3-yn-2-yloxy-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-but-3-yn-2-yloxy-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID106794617
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name4-but-3-yn-2-yloxy-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESC#CC(C)Oc1ncnc2sc(C(=O)O)c(C)c12
InChIInChI=1S/C12H10N2O3S/c1-4-6(2)17-10-8-7(3)9(12(15)16)18-11(8)14-5-13-10/h1,5-6H,2-3H3,(H,15,16)
InChIKeyTZHSJWOQDUVXJS-UHFFFAOYSA-N
XLogP2.10
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-yn-2-yloxy-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-but-3-yn-2-yloxy-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 106794617) is 4-but-3-yn-2-yloxy-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-but-3-yn-2-yloxy-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-but-3-yn-2-yloxy-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is C#CC(C)Oc1ncnc2sc(C(=O)O)c(C)c12.
What is the InChIKey of 4-but-3-yn-2-yloxy-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is TZHSJWOQDUVXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-4-6(2)17-10-8-7(3)9(12(15)16)18-11(8)14-5-13-10/h1,5-6H,2-3H3,(H,15,16).
What are the key properties of 4-but-3-yn-2-yloxy-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-but-3-yn-2-yloxy-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 262.29 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-yn-2-yloxy-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 106794617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).