2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate

C14H14FNO2S — CID 103297955

IUPAC2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCCc2ccsc2)c1F
InChIInChI=1S/C14H14FNO2S/c1-9-6-11(16)7-12(13(9)15)14(17)18-4-2-10-3-5-19-8-10/h3,5-8H,2,4,16H2,1H3
InChIKeyRXYILTFRYPPKOJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.18
Rot. Bonds4

About 2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate

2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate (PubChem CID 103297955) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate
PubChem CID103297955
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCCc2ccsc2)c1F
InChIInChI=1S/C14H14FNO2S/c1-9-6-11(16)7-12(13(9)15)14(17)18-4-2-10-3-5-19-8-10/h3,5-8H,2,4,16H2,1H3
InChIKeyRXYILTFRYPPKOJ-UHFFFAOYSA-N
XLogP3.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297942
2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297819
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297902
(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297871
(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297925
6-hydroxyhexyl 5-amino-2-fluoro-3-methylbenzoate
CID 107706269
(4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297900
(2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297939
[3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103298057
ethyl 4-amino-2-(2-thiophen-3-ylethoxy)benzoate
CID 106955324
[4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103297993

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate?
The IUPAC name of 2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate (CID 103297955) is 2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate.
What is the SMILES notation for 2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate?
The canonical SMILES for 2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate is Cc1cc(N)cc(C(=O)OCCc2ccsc2)c1F.
What is the InChIKey of 2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate?
The InChIKey is RXYILTFRYPPKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-9-6-11(16)7-12(13(9)15)14(17)18-4-2-10-3-5-19-8-10/h3,5-8H,2,4,16H2,1H3.
What are the key properties of 2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate?
2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate has a molecular weight of 279.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 103297955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).