6-(benzylcarbamoyl)-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid

C19H15NO6S — CID 68919892

IUPAC6-(benzylcarbamoyl)-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2cc(C(=O)NCc3ccccc3)ccc12
InChIInChI=1S/C19H15NO6S/c21-15(22)10-26-16-13-7-6-12(8-14(13)27-17(16)19(24)25)18(23)20-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyTZYAWVHWERQTBJ-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.99
Rot. Bonds7

About 6-(benzylcarbamoyl)-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid

6-(benzylcarbamoyl)-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid (PubChem CID 68919892) has the molecular formula C19H15NO6S and a molecular weight of 385.40 g/mol. Its IUPAC name is 6-(benzylcarbamoyl)-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-(benzylcarbamoyl)-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid
PubChem CID68919892
Molecular FormulaC19H15NO6S
Molecular Weight385.40 g/mol
Exact Mass385.06
IUPAC Name6-(benzylcarbamoyl)-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc2cc(C(=O)NCc3ccccc3)ccc12
InChIInChI=1S/C19H15NO6S/c21-15(22)10-26-16-13-7-6-12(8-14(13)27-17(16)19(24)25)18(23)20-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,23)(H,21,22)(H,24,25)
InChIKeyTZYAWVHWERQTBJ-UHFFFAOYSA-N
XLogP2.99
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid
CID 23646654
3-(carboxymethoxy)-6-thiophen-2-yl-1-benzothiophene-2-carboxylic acid
CID 23646655
N-benzyl-2-methyl-1,3-benzothiazole-6-carboxamide
CID 3154693
methyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate
CID 68920193
5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68837520
N-benzyl-4-(hydroxymethyl)benzamide
CID 4125778
N-benzyl-3-ethoxy-4-phenylmethoxybenzamide
CID 2192321
N-benzyl-3-propan-2-yloxy-1-benzothiophene-2-carboxamide
CID 57050332
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
N-benzyl-3,4-difluorobenzamide
CID 1294460
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
N-benzyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523651

Frequently Asked Questions

What is the IUPAC name of 6-(benzylcarbamoyl)-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-(benzylcarbamoyl)-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid (CID 68919892) is 6-(benzylcarbamoyl)-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-(benzylcarbamoyl)-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-(benzylcarbamoyl)-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc2cc(C(=O)NCc3ccccc3)ccc12.
What is the InChIKey of 6-(benzylcarbamoyl)-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid?
The InChIKey is TZYAWVHWERQTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6S/c21-15(22)10-26-16-13-7-6-12(8-14(13)27-17(16)19(24)25)18(23)20-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 6-(benzylcarbamoyl)-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid?
6-(benzylcarbamoyl)-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid has a molecular weight of 385.40 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylcarbamoyl)-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 68919892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).