3-(carboxymethoxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid

C20H21NO5S2 — CID 11575347

IUPAC3-(carboxymethoxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1c(NCC3CCCCC3)cccc12
InChIInChI=1S/C20H21NO5S2/c22-14(23)10-26-15-18-17(28-19(15)20(24)25)12-7-4-8-13(16(12)27-18)21-9-11-5-2-1-3-6-11/h4,7-8,11,21H,1-3,5-6,9-10H2,(H,22,23)(H,24,25)
InChIKeyHZVTYKSBRUOBLA-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.27
Rot. Bonds7

About 3-(carboxymethoxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid

3-(carboxymethoxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid (PubChem CID 11575347) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid
PubChem CID11575347
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC Name3-(carboxymethoxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1c(NCC3CCCCC3)cccc12
InChIInChI=1S/C20H21NO5S2/c22-14(23)10-26-15-18-17(28-19(15)20(24)25)12-7-4-8-13(16(12)27-18)21-9-11-5-2-1-3-6-11/h4,7-8,11,21H,1-3,5-6,9-10H2,(H,22,23)(H,24,25)
InChIKeyHZVTYKSBRUOBLA-UHFFFAOYSA-N
XLogP5.27
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid (CID 11575347) is 3-(carboxymethoxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc2c1sc1c(NCC3CCCCC3)cccc12.
What is the InChIKey of 3-(carboxymethoxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The InChIKey is HZVTYKSBRUOBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S2/c22-14(23)10-26-15-18-17(28-19(15)20(24)25)12-7-4-8-13(16(12)27-18)21-9-11-5-2-1-3-6-11/h4,7-8,11,21H,1-3,5-6,9-10H2,(H,22,23)(H,24,25).
What are the key properties of 3-(carboxymethoxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
3-(carboxymethoxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid has a molecular weight of 419.52 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-(cyclohexylmethylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 11575347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).