5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid

C17H18N2O5S2 — CID 146092772

IUPAC5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1noc(C)c1CC(C)NS(=O)(=O)c1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C17H18N2O5S2/c1-9(6-14-10(2)18-24-11(14)3)19-26(22,23)13-4-5-15-12(7-13)8-16(25-15)17(20)21/h4-5,7-9,19H,6H2,1-3H3,(H,20,21)
InChIKeyJBTWTMLWUBWMBW-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.11
Rot. Bonds6

About 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid

5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 146092772) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid
PubChem CID146092772
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC Name5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1noc(C)c1CC(C)NS(=O)(=O)c1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C17H18N2O5S2/c1-9(6-14-10(2)18-24-11(14)3)19-26(22,23)13-4-5-15-12(7-13)8-16(25-15)17(20)21/h4-5,7-9,19H,6H2,1-3H3,(H,20,21)
InChIKeyJBTWTMLWUBWMBW-UHFFFAOYSA-N
XLogP3.11
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-2-hydroxybenzenesulfonamide
CID 126823450
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-1,3-thiazole-2-sulfonamide
CID 126800198
5-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
CID 79223728
5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid
CID 98769835
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 4882718
N-butan-2-yl-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 55718950
5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]furan-2-carboxylic acid
CID 120692172
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 55621504
(2S)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[(4-methoxyphenyl)sulfonylamino]-N-methylpropanamide
CID 55938250
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 47864349
N-hydroxy-5-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxamide
CID 73127857
1-(2,2-difluoro-1-methylcyclopropyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]methanesulfonamide
CID 126823133

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid (CID 146092772) is 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid is Cc1noc(C)c1CC(C)NS(=O)(=O)c1ccc2sc(C(=O)O)cc2c1.
What is the InChIKey of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is JBTWTMLWUBWMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c1-9(6-14-10(2)18-24-11(14)3)19-26(22,23)13-4-5-15-12(7-13)8-16(25-15)17(20)21/h4-5,7-9,19H,6H2,1-3H3,(H,20,21).
What are the key properties of 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid?
5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylsulfamoyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 146092772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).