2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid

C17H15NO4S2 — CID 70935500

IUPAC2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid
SMILESCc1cc2cc(S(=O)(=O)Nc3ccccc3C(=O)O)sc2cc1C
InChIInChI=1S/C17H15NO4S2/c1-10-7-12-9-16(23-15(12)8-11(10)2)24(21,22)18-14-6-4-3-5-13(14)17(19)20/h3-9,18H,1-2H3,(H,19,20)
InChIKeyQYNZPZMEHHKJNG-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.02
Rot. Bonds4

About 2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid

2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid (PubChem CID 70935500) has the molecular formula C17H15NO4S2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid
PubChem CID70935500
Molecular FormulaC17H15NO4S2
Molecular Weight361.44 g/mol
Exact Mass361.04
IUPAC Name2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid
SMILESCc1cc2cc(S(=O)(=O)Nc3ccccc3C(=O)O)sc2cc1C
InChIInChI=1S/C17H15NO4S2/c1-10-7-12-9-16(23-15(12)8-11(10)2)24(21,22)18-14-6-4-3-5-13(14)17(19)20/h3-9,18H,1-2H3,(H,19,20)
InChIKeyQYNZPZMEHHKJNG-UHFFFAOYSA-N
XLogP4.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate
CID 79912735
2-[(4-amino-2-methylphenyl)sulfonylamino]benzoic acid
CID 71439747
2-[(4-chloro-3-methylphenyl)sulfonylamino]benzoic acid
CID 962498
3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid
CID 70326777
2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoic acid
CID 43090882
2-[[2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 23378591
4-chloro-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]benzoic acid
CID 103099599
N-(2-benzoyl-4-chlorophenyl)-4-bromo-5-methylthiophene-2-sulfonamide
CID 58979539
2-[(2-methoxyphenyl)sulfonylamino]benzoic acid
CID 43091453
3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid
CID 104833131
2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-5-fluorobenzoic acid
CID 103099620
3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid
CID 66799929

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid (CID 70935500) is 2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid is Cc1cc2cc(S(=O)(=O)Nc3ccccc3C(=O)O)sc2cc1C.
What is the InChIKey of 2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid?
The InChIKey is QYNZPZMEHHKJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S2/c1-10-7-12-9-16(23-15(12)8-11(10)2)24(21,22)18-14-6-4-3-5-13(14)17(19)20/h3-9,18H,1-2H3,(H,19,20).
What are the key properties of 2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid?
2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid has a molecular weight of 361.44 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 70935500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).