3-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-thiophen-2-ylpropanoic acid

C15H15ClFNO2S — CID 43727599

IUPAC3-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-thiophen-2-ylpropanoic acid
SMILESCC(NC(CC(=O)O)c1cccs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H15ClFNO2S/c1-9(10-4-5-12(17)11(16)7-10)18-13(8-15(19)20)14-3-2-6-21-14/h2-7,9,13,18H,8H2,1H3,(H,19,20)
InChIKeyLDPYQYKJNJJXMZ-UHFFFAOYSA-N
MW327.81 g/mol
LogP4.41
Rot. Bonds6

About 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-thiophen-2-ylpropanoic acid

3-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 43727599) has the molecular formula C15H15ClFNO2S and a molecular weight of 327.81 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID43727599
Molecular FormulaC15H15ClFNO2S
Molecular Weight327.81 g/mol
Exact Mass327.05
IUPAC Name3-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-thiophen-2-ylpropanoic acid
SMILESCC(NC(CC(=O)O)c1cccs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H15ClFNO2S/c1-9(10-4-5-12(17)11(16)7-10)18-13(8-15(19)20)14-3-2-6-21-14/h2-7,9,13,18H,8H2,1H3,(H,19,20)
InChIKeyLDPYQYKJNJJXMZ-UHFFFAOYSA-N
XLogP4.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-(2-chlorophenyl)-3-[(thien-2-ylacetyl)amino]propanoate
CID 5036937
3-(4-Fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 75413191
3-[(2,5-Dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
CID 25047649
Methyl 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 42937939
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid
CID 57970383
[1-[(3-Chloro-2-fluorophenyl)methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamic acid
CID 130299829
4-(5-Chlorothiophen-2-yl)-3-[(4-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 141056991
methyl (3R)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 32492186
methyl (3S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 32492191
methyl (3R)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 32492235
methyl (3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 32492240
methyl (3R)-3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 40136588

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-thiophen-2-ylpropanoic acid (CID 43727599) is 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-thiophen-2-ylpropanoic acid is CC(NC(CC(=O)O)c1cccs1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is LDPYQYKJNJJXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO2S/c1-9(10-4-5-12(17)11(16)7-10)18-13(8-15(19)20)14-3-2-6-21-14/h2-7,9,13,18H,8H2,1H3,(H,19,20).
What are the key properties of 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-thiophen-2-ylpropanoic acid?
3-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 327.81 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43727599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).