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

C19H19NO5S2 — CID 11545923

IUPAC3-(carboxymethoxy)-5-(cyclohexylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1c(NC3CCCCC3)cccc12
InChIInChI=1S/C19H19NO5S2/c21-13(22)9-25-14-17-16(27-18(14)19(23)24)11-7-4-8-12(15(11)26-17)20-10-5-2-1-3-6-10/h4,7-8,10,20H,1-3,5-6,9H2,(H,21,22)(H,23,24)
InChIKeyYGTQBMCRNSVQPU-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.02
Rot. Bonds6

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

3-(carboxymethoxy)-5-(cyclohexylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid (PubChem CID 11545923) has the molecular formula C19H19NO5S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-(cyclohexylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-(cyclohexylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid
PubChem CID11545923
Molecular FormulaC19H19NO5S2
Molecular Weight405.50 g/mol
Exact Mass405.07
IUPAC Name3-(carboxymethoxy)-5-(cyclohexylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1c(NC3CCCCC3)cccc12
InChIInChI=1S/C19H19NO5S2/c21-13(22)9-25-14-17-16(27-18(14)19(23)24)11-7-4-8-12(15(11)26-17)20-10-5-2-1-3-6-10/h4,7-8,10,20H,1-3,5-6,9H2,(H,21,22)(H,23,24)
InChIKeyYGTQBMCRNSVQPU-UHFFFAOYSA-N
XLogP5.02
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-(cyclohexylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-5-(cyclohexylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid (CID 11545923) is 3-(carboxymethoxy)-5-(cyclohexylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-(cyclohexylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-(cyclohexylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc2c1sc1c(NC3CCCCC3)cccc12.
What is the InChIKey of 3-(carboxymethoxy)-5-(cyclohexylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The InChIKey is YGTQBMCRNSVQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S2/c21-13(22)9-25-14-17-16(27-18(14)19(23)24)11-7-4-8-12(15(11)26-17)20-10-5-2-1-3-6-10/h4,7-8,10,20H,1-3,5-6,9H2,(H,21,22)(H,23,24).
What are the key properties of 3-(carboxymethoxy)-5-(cyclohexylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
3-(carboxymethoxy)-5-(cyclohexylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid has a molecular weight of 405.50 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-(cyclohexylamino)thieno[3,2-b][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 11545923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).