3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid

C13H8O5S2 — CID 11702273

IUPAC3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1ccccc12
InChIInChI=1S/C13H8O5S2/c14-8(15)5-18-9-11-10(20-12(9)13(16)17)6-3-1-2-4-7(6)19-11/h1-4H,5H2,(H,14,15)(H,16,17)
InChIKeyNGSARUJAKPRRDR-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.28
Rot. Bonds4

About 3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid

3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid (PubChem CID 11702273) has the molecular formula C13H8O5S2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid
PubChem CID11702273
Molecular FormulaC13H8O5S2
Molecular Weight308.34 g/mol
Exact Mass307.98
IUPAC Name3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1ccccc12
InChIInChI=1S/C13H8O5S2/c14-8(15)5-18-9-11-10(20-12(9)13(16)17)6-3-1-2-4-7(6)19-11/h1-4H,5H2,(H,14,15)(H,16,17)
InChIKeyNGSARUJAKPRRDR-UHFFFAOYSA-N
XLogP3.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid (CID 11702273) is 3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc2c1sc1ccccc12.
What is the InChIKey of 3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The InChIKey is NGSARUJAKPRRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O5S2/c14-8(15)5-18-9-11-10(20-12(9)13(16)17)6-3-1-2-4-7(6)19-11/h1-4H,5H2,(H,14,15)(H,16,17).
What are the key properties of 3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 11702273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).