2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid

C15H11FN2O2S — CID 83206087

IUPAC2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Nc2ccc3sccc3c2)c1C(=O)O
InChIInChI=1S/C15H11FN2O2S/c16-10-2-3-11(13(14(10)17)15(19)20)18-9-1-4-12-8(7-9)5-6-21-12/h1-7,18H,17H2,(H,19,20)
InChIKeyZKYMFFKOVDGUFQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP4.06
Rot. Bonds3

About 2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid

2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid (PubChem CID 83206087) has the molecular formula C15H11FN2O2S and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid
PubChem CID83206087
Molecular FormulaC15H11FN2O2S
Molecular Weight302.33 g/mol
Exact Mass302.05
IUPAC Name2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Nc2ccc3sccc3c2)c1C(=O)O
InChIInChI=1S/C15H11FN2O2S/c16-10-2-3-11(13(14(10)17)15(19)20)18-9-1-4-12-8(7-9)5-6-21-12/h1-7,18H,17H2,(H,19,20)
InChIKeyZKYMFFKOVDGUFQ-UHFFFAOYSA-N
XLogP4.06
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic 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

2-amino-6-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
CID 83215734
2-amino-3-fluoro-6-(4-methoxyanilino)benzoic acid
CID 83215965
1-N-(1-benzothiophen-5-yl)-4-chlorobenzene-1,2-diamine
CID 65476209
2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid
CID 104500715
2-amino-6-(4-bromo-3,5-dimethylanilino)-3-fluorobenzoic acid
CID 107575441
2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid
CID 83215886
2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid
CID 83207097
methyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate
CID 115546387
2-N-(1-benzothiophen-5-yl)benzene-1,2-diamine
CID 65475625
1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine
CID 65474847
2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid
CID 83215104
1-N-(1-benzothiophen-5-yl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259351

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid (CID 83206087) is 2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid is Nc1c(F)ccc(Nc2ccc3sccc3c2)c1C(=O)O.
What is the InChIKey of 2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid?
The InChIKey is ZKYMFFKOVDGUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2S/c16-10-2-3-11(13(14(10)17)15(19)20)18-9-1-4-12-8(7-9)5-6-21-12/h1-7,18H,17H2,(H,19,20).
What are the key properties of 2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid?
2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid has a molecular weight of 302.33 g/mol, XLogP of 4.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid is sourced from PubChem (CID 83206087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).