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

C16H12ClNO5S2 — CID 66799978

IUPAC3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid
SMILESCc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2O)sc2ccc(Cl)cc12
InChIInChI=1S/C16H12ClNO5S2/c1-8-11-7-9(17)5-6-13(11)24-16(8)25(22,23)18-12-4-2-3-10(14(12)19)15(20)21/h2-7,18-19H,1H3,(H,20,21)
InChIKeyCZVOXGSVQNCHHF-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.07
Rot. Bonds4

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

3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid (PubChem CID 66799978) has the molecular formula C16H12ClNO5S2 and a molecular weight of 397.86 g/mol. Its IUPAC name is 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid
PubChem CID66799978
Molecular FormulaC16H12ClNO5S2
Molecular Weight397.86 g/mol
Exact Mass396.98
IUPAC Name3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid
SMILESCc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2O)sc2ccc(Cl)cc12
InChIInChI=1S/C16H12ClNO5S2/c1-8-11-7-9(17)5-6-13(11)24-16(8)25(22,23)18-12-4-2-3-10(14(12)19)15(20)21/h2-7,18-19H,1H3,(H,20,21)
InChIKeyCZVOXGSVQNCHHF-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': 'catechol', 'substructure': 'N/A'}

Analyze 3-[(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 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid?
The IUPAC name of 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid (CID 66799978) is 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid is Cc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2O)sc2ccc(Cl)cc12.
What is the InChIKey of 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid?
The InChIKey is CZVOXGSVQNCHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO5S2/c1-8-11-7-9(17)5-6-13(11)24-16(8)25(22,23)18-12-4-2-3-10(14(12)19)15(20)21/h2-7,18-19H,1H3,(H,20,21).
What are the key properties of 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid?
3-[(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 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 66799978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).