2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]propanoic acid

C16H16FNO3S — CID 119358764

IUPAC2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]propanoic acid
SMILESCc1cc(C(=O)N(C)C(C)C(=O)O)sc1-c1ccc(F)cc1
InChIInChI=1S/C16H16FNO3S/c1-9-8-13(15(19)18(3)10(2)16(20)21)22-14(9)11-4-6-12(17)7-5-11/h4-8,10H,1-3H3,(H,20,21)
InChIKeyIIYJWQUTTSQZTB-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.41
Rot. Bonds4

About 2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]propanoic acid

2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]propanoic acid (PubChem CID 119358764) has the molecular formula C16H16FNO3S and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]propanoic acid
PubChem CID119358764
Molecular FormulaC16H16FNO3S
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Name2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]propanoic acid
SMILESCc1cc(C(=O)N(C)C(C)C(=O)O)sc1-c1ccc(F)cc1
InChIInChI=1S/C16H16FNO3S/c1-9-8-13(15(19)18(3)10(2)16(20)21)22-14(9)11-4-6-12(17)7-5-11/h4-8,10H,1-3H3,(H,20,21)
InChIKeyIIYJWQUTTSQZTB-UHFFFAOYSA-N
XLogP3.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
CID 119358734
2-[methyl-(4-methylthiophene-2-carbonyl)amino]propanoic acid
CID 110836780
2-[(2,6-difluorobenzoyl)-methylamino]propanoic acid
CID 62627432
5-(4-fluoro-3-methylphenyl)-4-methylthiophene-2-carboxylic acid
CID 78917575
5-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxylic acid
CID 78973945
2-[(3,4-dimethylbenzoyl)-methylamino]propanoic acid
CID 62628336
(4-aminopiperidin-1-yl)-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone
CID 119375812
2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 105372419
N-(4-aminocyclohexyl)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxamide
CID 119477809
[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561560
5-(3-fluoro-5-methylphenyl)-4-methylthiophene-2-carboxylic acid
CID 79989747
2-[[2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
CID 119209553

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]propanoic acid (CID 119358764) is 2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]propanoic acid is Cc1cc(C(=O)N(C)C(C)C(=O)O)sc1-c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]propanoic acid?
The InChIKey is IIYJWQUTTSQZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3S/c1-9-8-13(15(19)18(3)10(2)16(20)21)22-14(9)11-4-6-12(17)7-5-11/h4-8,10H,1-3H3,(H,20,21).
What are the key properties of 2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]propanoic acid?
2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]propanoic acid has a molecular weight of 321.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 119358764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).