3-(carboxymethoxy)-6-chlorothieno[3,2-b][1]benzothiole-2-carboxylic acid

C13H7ClO5S2 — CID 11580954

IUPAC3-(carboxymethoxy)-6-chlorothieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1cc(Cl)ccc12
InChIInChI=1S/C13H7ClO5S2/c14-5-1-2-6-7(3-5)20-11-9(19-4-8(15)16)12(13(17)18)21-10(6)11/h1-3H,4H2,(H,15,16)(H,17,18)
InChIKeyNPAJBLMLSYKINB-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.93
Rot. Bonds4

About 3-(carboxymethoxy)-6-chlorothieno[3,2-b][1]benzothiole-2-carboxylic acid

3-(carboxymethoxy)-6-chlorothieno[3,2-b][1]benzothiole-2-carboxylic acid (PubChem CID 11580954) has the molecular formula C13H7ClO5S2 and a molecular weight of 342.78 g/mol. Its IUPAC name is 3-(carboxymethoxy)-6-chlorothieno[3,2-b][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-6-chlorothieno[3,2-b][1]benzothiole-2-carboxylic acid
PubChem CID11580954
Molecular FormulaC13H7ClO5S2
Molecular Weight342.78 g/mol
Exact Mass341.94
IUPAC Name3-(carboxymethoxy)-6-chlorothieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1cc(Cl)ccc12
InChIInChI=1S/C13H7ClO5S2/c14-5-1-2-6-7(3-5)20-11-9(19-4-8(15)16)12(13(17)18)21-10(6)11/h1-3H,4H2,(H,15,16)(H,17,18)
InChIKeyNPAJBLMLSYKINB-UHFFFAOYSA-N
XLogP3.93
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-6-chlorothieno[3,2-b][1]benzothiole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-6-chlorothieno[3,2-b][1]benzothiole-2-carboxylic acid (CID 11580954) is 3-(carboxymethoxy)-6-chlorothieno[3,2-b][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-6-chlorothieno[3,2-b][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-6-chlorothieno[3,2-b][1]benzothiole-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc2c1sc1cc(Cl)ccc12.
What is the InChIKey of 3-(carboxymethoxy)-6-chlorothieno[3,2-b][1]benzothiole-2-carboxylic acid?
The InChIKey is NPAJBLMLSYKINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClO5S2/c14-5-1-2-6-7(3-5)20-11-9(19-4-8(15)16)12(13(17)18)21-10(6)11/h1-3H,4H2,(H,15,16)(H,17,18).
What are the key properties of 3-(carboxymethoxy)-6-chlorothieno[3,2-b][1]benzothiole-2-carboxylic acid?
3-(carboxymethoxy)-6-chlorothieno[3,2-b][1]benzothiole-2-carboxylic acid has a molecular weight of 342.78 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-6-chlorothieno[3,2-b][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 11580954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).