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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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).