3-[(7-methoxyquinolin-8-yl)methylsulfamoyl]-1-benzothiophene-2-carboxylic acid

C20H16N2O5S2 — CID 167832232

IUPAC3-[(7-methoxyquinolin-8-yl)methylsulfamoyl]-1-benzothiophene-2-carboxylic acid
SMILESCOc1ccc2cccnc2c1CNS(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C20H16N2O5S2/c1-27-15-9-8-12-5-4-10-21-17(12)14(15)11-22-29(25,26)19-13-6-2-3-7-16(13)28-18(19)20(23)24/h2-10,22H,11H2,1H3,(H,23,24)
InChIKeySCSPKFFYVDIWJI-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.63
Rot. Bonds6

About 3-[(7-methoxyquinolin-8-yl)methylsulfamoyl]-1-benzothiophene-2-carboxylic acid

3-[(7-methoxyquinolin-8-yl)methylsulfamoyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 167832232) has the molecular formula C20H16N2O5S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[(7-methoxyquinolin-8-yl)methylsulfamoyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(7-methoxyquinolin-8-yl)methylsulfamoyl]-1-benzothiophene-2-carboxylic acid
PubChem CID167832232
Molecular FormulaC20H16N2O5S2
Molecular Weight428.49 g/mol
Exact Mass428.05
IUPAC Name3-[(7-methoxyquinolin-8-yl)methylsulfamoyl]-1-benzothiophene-2-carboxylic acid
SMILESCOc1ccc2cccnc2c1CNS(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C20H16N2O5S2/c1-27-15-9-8-12-5-4-10-21-17(12)14(15)11-22-29(25,26)19-13-6-2-3-7-16(13)28-18(19)20(23)24/h2-10,22H,11H2,1H3,(H,23,24)
InChIKeySCSPKFFYVDIWJI-UHFFFAOYSA-N
XLogP3.63
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(cyclobutylmethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889736
3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888560
(7-methoxyquinolin-8-yl)methanamine
CID 125427150
7-methoxyquinoline-8-carboxylic acid
CID 68774583
3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888953
3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888952
2-[(3R,4S)-4-hydroxypyrrolidin-3-yl]-N-[(7-methoxyquinolin-8-yl)methyl]acetamide
CID 146113582
3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 63887566
methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 120721719
3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 166377822
3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888948
sodium 2-carboxy-1-benzothiophene-3-sulfonate
CID 23714405

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methoxyquinolin-8-yl)methylsulfamoyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(7-methoxyquinolin-8-yl)methylsulfamoyl]-1-benzothiophene-2-carboxylic acid (CID 167832232) is 3-[(7-methoxyquinolin-8-yl)methylsulfamoyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(7-methoxyquinolin-8-yl)methylsulfamoyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(7-methoxyquinolin-8-yl)methylsulfamoyl]-1-benzothiophene-2-carboxylic acid is COc1ccc2cccnc2c1CNS(=O)(=O)c1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[(7-methoxyquinolin-8-yl)methylsulfamoyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is SCSPKFFYVDIWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S2/c1-27-15-9-8-12-5-4-10-21-17(12)14(15)11-22-29(25,26)19-13-6-2-3-7-16(13)28-18(19)20(23)24/h2-10,22H,11H2,1H3,(H,23,24).
What are the key properties of 3-[(7-methoxyquinolin-8-yl)methylsulfamoyl]-1-benzothiophene-2-carboxylic acid?
3-[(7-methoxyquinolin-8-yl)methylsulfamoyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methoxyquinolin-8-yl)methylsulfamoyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 167832232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).