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

C21H21NO6S2 — CID 11690892

IUPAC3-(carboxymethoxy)-6-(cyclohexylmethylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1cc(C(=O)NCC3CCCCC3)ccc12
InChIInChI=1S/C21H21NO6S2/c23-15(24)10-28-16-18-17(30-19(16)21(26)27)13-7-6-12(8-14(13)29-18)20(25)22-9-11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyOIJCDQKFPHTXNJ-UHFFFAOYSA-N
MW447.53 g/mol
LogP4.59
Rot. Bonds7

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

3-(carboxymethoxy)-6-(cyclohexylmethylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid (PubChem CID 11690892) has the molecular formula C21H21NO6S2 and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-(carboxymethoxy)-6-(cyclohexylmethylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-6-(cyclohexylmethylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid
PubChem CID11690892
Molecular FormulaC21H21NO6S2
Molecular Weight447.53 g/mol
Exact Mass447.08
IUPAC Name3-(carboxymethoxy)-6-(cyclohexylmethylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1cc(C(=O)NCC3CCCCC3)ccc12
InChIInChI=1S/C21H21NO6S2/c23-15(24)10-28-16-18-17(30-19(16)21(26)27)13-7-6-12(8-14(13)29-18)20(25)22-9-11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyOIJCDQKFPHTXNJ-UHFFFAOYSA-N
XLogP4.59
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(carboxymethoxy)-6-(cyclohexylmethylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-6-(cyclohexylmethylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-6-(cyclohexylmethylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid (CID 11690892) is 3-(carboxymethoxy)-6-(cyclohexylmethylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-6-(cyclohexylmethylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-6-(cyclohexylmethylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc2c1sc1cc(C(=O)NCC3CCCCC3)ccc12.
What is the InChIKey of 3-(carboxymethoxy)-6-(cyclohexylmethylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The InChIKey is OIJCDQKFPHTXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S2/c23-15(24)10-28-16-18-17(30-19(16)21(26)27)13-7-6-12(8-14(13)29-18)20(25)22-9-11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 3-(carboxymethoxy)-6-(cyclohexylmethylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
3-(carboxymethoxy)-6-(cyclohexylmethylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid has a molecular weight of 447.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-6-(cyclohexylmethylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 11690892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).