5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid

C12H11FN2O2S — CID 66385758

IUPAC5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid
SMILESNc1ccsc1CNc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H11FN2O2S/c13-9-2-1-7(5-8(9)12(16)17)15-6-11-10(14)3-4-18-11/h1-5,15H,6,14H2,(H,16,17)
InChIKeyNTESSEQBWBFEGD-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.78
Rot. Bonds4

About 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid

5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid (PubChem CID 66385758) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid
PubChem CID66385758
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid
SMILESNc1ccsc1CNc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H11FN2O2S/c13-9-2-1-7(5-8(9)12(16)17)15-6-11-10(14)3-4-18-11/h1-5,15H,6,14H2,(H,16,17)
InChIKeyNTESSEQBWBFEGD-UHFFFAOYSA-N
XLogP2.78
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate
CID 66386748
2-[(3-chloro-4-fluoroanilino)methyl]thiophen-3-amine
CID 66387522
4-[(3-aminothiophen-2-yl)methylamino]benzoic acid
CID 66387122
N-[5-[(3-aminothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide
CID 66387952
2-[(4-chloroanilino)methyl]thiophen-3-amine
CID 66386898
5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 43728012
5-[(3-aminothiophen-2-yl)methylamino]-2,4-difluorobenzamide
CID 66387532
2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
CID 63051204
tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate
CID 107241046
2-fluoro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 82539161
N-[4-[(3-aminothiophen-2-yl)methylamino]-2-methylphenyl]acetamide
CID 66386931
5-(2-carboxyethylamino)-2-fluorobenzoic acid
CID 82539644

Frequently Asked Questions

What is the IUPAC name of 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid?
The IUPAC name of 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid (CID 66385758) is 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid is Nc1ccsc1CNc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid?
The InChIKey is NTESSEQBWBFEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c13-9-2-1-7(5-8(9)12(16)17)15-6-11-10(14)3-4-18-11/h1-5,15H,6,14H2,(H,16,17).
What are the key properties of 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid?
5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 66385758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).