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

C21H15NO6S2 — CID 11619096

IUPAC6-(benzylcarbamoyl)-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1cc(C(=O)NCc3ccccc3)ccc12
InChIInChI=1S/C21H15NO6S2/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/h1-8H,9-10H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyLCNVXHQDCXLBQP-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.21
Rot. Bonds7

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

6-(benzylcarbamoyl)-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid (PubChem CID 11619096) has the molecular formula C21H15NO6S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is 6-(benzylcarbamoyl)-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name6-(benzylcarbamoyl)-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid
PubChem CID11619096
Molecular FormulaC21H15NO6S2
Molecular Weight441.49 g/mol
Exact Mass441.03
IUPAC Name6-(benzylcarbamoyl)-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2c1sc1cc(C(=O)NCc3ccccc3)ccc12
InChIInChI=1S/C21H15NO6S2/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/h1-8H,9-10H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyLCNVXHQDCXLBQP-UHFFFAOYSA-N
XLogP4.21
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(benzylcarbamoyl)-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The IUPAC name of 6-(benzylcarbamoyl)-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid (CID 11619096) is 6-(benzylcarbamoyl)-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 6-(benzylcarbamoyl)-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 6-(benzylcarbamoyl)-3-(carboxymethoxy)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 6-(benzylcarbamoyl)-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
The InChIKey is LCNVXHQDCXLBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6S2/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/h1-8H,9-10H2,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 6-(benzylcarbamoyl)-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid?
6-(benzylcarbamoyl)-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid has a molecular weight of 441.49 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylcarbamoyl)-3-(carboxymethoxy)thieno[3,2-b][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 11619096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).