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

C20H21NO5S2 — CID 68546407

IUPAC3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESCN(c1cccc2c1sc1c(OCC(=O)O)c(C(=O)O)sc12)C1CCCCC1
InChIInChI=1S/C20H21NO5S2/c1-21(11-6-3-2-4-7-11)13-9-5-8-12-16(13)27-18-15(26-10-14(22)23)19(20(24)25)28-17(12)18/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyAKNQKZZAGYVIRE-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.05
Rot. Bonds6

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

3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid (PubChem CID 68546407) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
PubChem CID68546407
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC Name3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESCN(c1cccc2c1sc1c(OCC(=O)O)c(C(=O)O)sc12)C1CCCCC1
InChIInChI=1S/C20H21NO5S2/c1-21(11-6-3-2-4-7-11)13-9-5-8-12-16(13)27-18-15(26-10-14(22)23)19(20(24)25)28-17(12)18/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyAKNQKZZAGYVIRE-UHFFFAOYSA-N
XLogP5.05
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid (CID 68546407) is 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid is CN(c1cccc2c1sc1c(OCC(=O)O)c(C(=O)O)sc12)C1CCCCC1.
What is the InChIKey of 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The InChIKey is AKNQKZZAGYVIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S2/c1-21(11-6-3-2-4-7-11)13-9-5-8-12-16(13)27-18-15(26-10-14(22)23)19(20(24)25)28-17(12)18/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid?
3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid has a molecular weight of 419.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 68546407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).