methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate

C13H13FN2O2S — CID 66386748

IUPACmethyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2sccc2N)ccc1F
InChIInChI=1S/C13H13FN2O2S/c1-18-13(17)9-6-8(2-3-10(9)14)16-7-12-11(15)4-5-19-12/h2-6,16H,7,15H2,1H3
InChIKeyHHOMQEZYSJGXOH-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.87
Rot. Bonds4

About methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate

methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate (PubChem CID 66386748) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate
PubChem CID66386748
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Namemethyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2sccc2N)ccc1F
InChIInChI=1S/C13H13FN2O2S/c1-18-13(17)9-6-8(2-3-10(9)14)16-7-12-11(15)4-5-19-12/h2-6,16H,7,15H2,1H3
InChIKeyHHOMQEZYSJGXOH-UHFFFAOYSA-N
XLogP2.87
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 66385758
methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate
CID 63655799
2-[(3-chloro-4-fluoroanilino)methyl]thiophen-3-amine
CID 66387522
N-[5-[(3-aminothiophen-2-yl)methylamino]-2-fluorophenyl]methanesulfonamide
CID 66387952
tert-butyl N-[3-[(3-aminothiophen-2-yl)methylamino]-4-fluorophenyl]carbamate
CID 107241046
methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate
CID 63667213
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate
CID 43715391
ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate
CID 66387124
methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate
CID 43715401
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
2-[(4-chloroanilino)methyl]thiophen-3-amine
CID 66386898

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate (CID 66386748) is methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate is COC(=O)c1cc(NCc2sccc2N)ccc1F.
What is the InChIKey of methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate?
The InChIKey is HHOMQEZYSJGXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-18-13(17)9-6-8(2-3-10(9)14)16-7-12-11(15)4-5-19-12/h2-6,16H,7,15H2,1H3.
What are the key properties of methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate?
methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate has a molecular weight of 280.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate is sourced from PubChem (CID 66386748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).