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

C20H19NO6S2 — CID 11517666

IUPAC3-(carboxymethoxy)-6-(cyclohexylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1cc(C(=O)NC3CCCCC3)ccc12
InChIInChI=1S/C20H19NO6S2/c22-14(23)9-27-15-17-16(29-18(15)20(25)26)12-7-6-10(8-13(12)28-17)19(24)21-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,21,24)(H,22,23)(H,25,26)
InChIKeyBCKMIECGHWEXET-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.34
Rot. Bonds6

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

3-(carboxymethoxy)-6-(cyclohexylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid (PubChem CID 11517666) has the molecular formula C20H19NO6S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-(carboxymethoxy)-6-(cyclohexylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-6-(cyclohexylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid
PubChem CID11517666
Molecular FormulaC20H19NO6S2
Molecular Weight433.51 g/mol
Exact Mass433.07
IUPAC Name3-(carboxymethoxy)-6-(cyclohexylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1cc(C(=O)NC3CCCCC3)ccc12
InChIInChI=1S/C20H19NO6S2/c22-14(23)9-27-15-17-16(29-18(15)20(25)26)12-7-6-10(8-13(12)28-17)19(24)21-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,21,24)(H,22,23)(H,25,26)
InChIKeyBCKMIECGHWEXET-UHFFFAOYSA-N
XLogP4.34
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-6-(cyclohexylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-6-(cyclohexylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid (CID 11517666) is 3-(carboxymethoxy)-6-(cyclohexylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-6-(cyclohexylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-6-(cyclohexylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc2c1sc1cc(C(=O)NC3CCCCC3)ccc12.
What is the InChIKey of 3-(carboxymethoxy)-6-(cyclohexylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The InChIKey is BCKMIECGHWEXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S2/c22-14(23)9-27-15-17-16(29-18(15)20(25)26)12-7-6-10(8-13(12)28-17)19(24)21-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 3-(carboxymethoxy)-6-(cyclohexylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
3-(carboxymethoxy)-6-(cyclohexylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid has a molecular weight of 433.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-6-(cyclohexylcarbamoyl)thieno[3,2-b][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 11517666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).