5-[1-(5-chlorothiophen-2-yl)ethylamino]-2-fluorobenzoic acid

C13H11ClFNO2S — CID 43727922

IUPAC5-[1-(5-chlorothiophen-2-yl)ethylamino]-2-fluorobenzoic acid
SMILESCC(Nc1ccc(F)c(C(=O)O)c1)c1ccc(Cl)s1
InChIInChI=1S/C13H11ClFNO2S/c1-7(11-4-5-12(14)19-11)16-8-2-3-10(15)9(6-8)13(17)18/h2-7,16H,1H3,(H,17,18)
InChIKeyHJNIRCWHMPQDBL-UHFFFAOYSA-N
MW299.75 g/mol
LogP4.41
Rot. Bonds4

About 5-[1-(5-chlorothiophen-2-yl)ethylamino]-2-fluorobenzoic acid

5-[1-(5-chlorothiophen-2-yl)ethylamino]-2-fluorobenzoic acid (PubChem CID 43727922) has the molecular formula C13H11ClFNO2S and a molecular weight of 299.75 g/mol. Its IUPAC name is 5-[1-(5-chlorothiophen-2-yl)ethylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[1-(5-chlorothiophen-2-yl)ethylamino]-2-fluorobenzoic acid
PubChem CID43727922
Molecular FormulaC13H11ClFNO2S
Molecular Weight299.75 g/mol
Exact Mass299.02
IUPAC Name5-[1-(5-chlorothiophen-2-yl)ethylamino]-2-fluorobenzoic acid
SMILESCC(Nc1ccc(F)c(C(=O)O)c1)c1ccc(Cl)s1
InChIInChI=1S/C13H11ClFNO2S/c1-7(11-4-5-12(14)19-11)16-8-2-3-10(15)9(6-8)13(17)18/h2-7,16H,1H3,(H,17,18)
InChIKeyHJNIRCWHMPQDBL-UHFFFAOYSA-N
XLogP4.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid
CID 23661589
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4-Chloro-3-[(2-thienylmethyl)amino]benzoic acid
CID 6471593
4-Chloro-3-{[(5-methyl-2-thienyl)methyl]amino}benzoic acid
CID 6472708
2-[(5-Methylthiophen-2-yl)methylamino]benzoic acid
CID 6492092
4-Chloro-3-(thiophene-2-amido)benzoic acid
CID 1242768
3-(Thiophene-2-carboxamido)benzoic acid
CID 733125
2-chloro-5-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoic Acid
CID 2996231
3-[4-(Thiophen-2-yl)butanamido]benzoic acid
CID 20117046
3-{[(5-Methylthiophen-2-yl)methyl]amino}benzoic acid
CID 916577
2-[(5-Chlorothiophene-2-carbonyl)amino]benzoic acid
CID 43091729
4-Chloro-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)benzoic acid
CID 9402297

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-chlorothiophen-2-yl)ethylamino]-2-fluorobenzoic acid?
The IUPAC name of 5-[1-(5-chlorothiophen-2-yl)ethylamino]-2-fluorobenzoic acid (CID 43727922) is 5-[1-(5-chlorothiophen-2-yl)ethylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[1-(5-chlorothiophen-2-yl)ethylamino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[1-(5-chlorothiophen-2-yl)ethylamino]-2-fluorobenzoic acid is CC(Nc1ccc(F)c(C(=O)O)c1)c1ccc(Cl)s1.
What is the InChIKey of 5-[1-(5-chlorothiophen-2-yl)ethylamino]-2-fluorobenzoic acid?
The InChIKey is HJNIRCWHMPQDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2S/c1-7(11-4-5-12(14)19-11)16-8-2-3-10(15)9(6-8)13(17)18/h2-7,16H,1H3,(H,17,18).
What are the key properties of 5-[1-(5-chlorothiophen-2-yl)ethylamino]-2-fluorobenzoic acid?
5-[1-(5-chlorothiophen-2-yl)ethylamino]-2-fluorobenzoic acid has a molecular weight of 299.75 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-chlorothiophen-2-yl)ethylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 43727922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).