3-amino-1-ethoxycarbonylthieno[3,2-d]pyrazole-5-carboxylic acid

C9H9N3O4S — CID 151843283

IUPAC3-amino-1-ethoxycarbonylthieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCCOC(=O)n1nc(N)c2cc(C(=O)O)sc21
InChIInChI=1S/C9H9N3O4S/c1-2-16-9(15)12-7-4(6(10)11-12)3-5(17-7)8(13)14/h3H,2H2,1H3,(H2,10,11)(H,13,14)
InChIKeySHCWLQLSPUINGX-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.38
Rot. Bonds2

About 3-amino-1-ethoxycarbonylthieno[3,2-d]pyrazole-5-carboxylic acid

3-amino-1-ethoxycarbonylthieno[3,2-d]pyrazole-5-carboxylic acid (PubChem CID 151843283) has the molecular formula C9H9N3O4S and a molecular weight of 255.25 g/mol. Its IUPAC name is 3-amino-1-ethoxycarbonylthieno[3,2-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-ethoxycarbonylthieno[3,2-d]pyrazole-5-carboxylic acid
PubChem CID151843283
Molecular FormulaC9H9N3O4S
Molecular Weight255.25 g/mol
Exact Mass255.03
IUPAC Name3-amino-1-ethoxycarbonylthieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCCOC(=O)n1nc(N)c2cc(C(=O)O)sc21
InChIInChI=1S/C9H9N3O4S/c1-2-16-9(15)12-7-4(6(10)11-12)3-5(17-7)8(13)14/h3H,2H2,1H3,(H2,10,11)(H,13,14)
InChIKeySHCWLQLSPUINGX-UHFFFAOYSA-N
XLogP1.38
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-ethoxycarbonylthieno[3,2-d]pyrazole-5-carboxylic acid?
The IUPAC name of 3-amino-1-ethoxycarbonylthieno[3,2-d]pyrazole-5-carboxylic acid (CID 151843283) is 3-amino-1-ethoxycarbonylthieno[3,2-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-amino-1-ethoxycarbonylthieno[3,2-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-amino-1-ethoxycarbonylthieno[3,2-d]pyrazole-5-carboxylic acid is CCOC(=O)n1nc(N)c2cc(C(=O)O)sc21.
What is the InChIKey of 3-amino-1-ethoxycarbonylthieno[3,2-d]pyrazole-5-carboxylic acid?
The InChIKey is SHCWLQLSPUINGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S/c1-2-16-9(15)12-7-4(6(10)11-12)3-5(17-7)8(13)14/h3H,2H2,1H3,(H2,10,11)(H,13,14).
What are the key properties of 3-amino-1-ethoxycarbonylthieno[3,2-d]pyrazole-5-carboxylic acid?
3-amino-1-ethoxycarbonylthieno[3,2-d]pyrazole-5-carboxylic acid has a molecular weight of 255.25 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-ethoxycarbonylthieno[3,2-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 151843283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).