5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid

C16H12ClNO5S2 — CID 66800045

IUPAC5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid
SMILESCc1c(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)sc2ccc(Cl)cc12
InChIInChI=1S/C16H12ClNO5S2/c1-8-11-6-9(17)2-5-14(11)24-16(8)25(22,23)18-10-3-4-13(19)12(7-10)15(20)21/h2-7,18-19H,1H3,(H,20,21)
InChIKeyONPHUYMFCNCLBZ-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.07
Rot. Bonds4

About 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid

5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid (PubChem CID 66800045) has the molecular formula C16H12ClNO5S2 and a molecular weight of 397.86 g/mol. Its IUPAC name is 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid
PubChem CID66800045
Molecular FormulaC16H12ClNO5S2
Molecular Weight397.86 g/mol
Exact Mass396.98
IUPAC Name5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid
SMILESCc1c(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)sc2ccc(Cl)cc12
InChIInChI=1S/C16H12ClNO5S2/c1-8-11-6-9(17)2-5-14(11)24-16(8)25(22,23)18-10-3-4-13(19)12(7-10)15(20)21/h2-7,18-19H,1H3,(H,20,21)
InChIKeyONPHUYMFCNCLBZ-UHFFFAOYSA-N
XLogP4.07
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid (CID 66800045) is 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid is Cc1c(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)sc2ccc(Cl)cc12.
What is the InChIKey of 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid?
The InChIKey is ONPHUYMFCNCLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO5S2/c1-8-11-6-9(17)2-5-14(11)24-16(8)25(22,23)18-10-3-4-13(19)12(7-10)15(20)21/h2-7,18-19H,1H3,(H,20,21).
What are the key properties of 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid?
5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid has a molecular weight of 397.86 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 66800045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).