2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C12H15F3N2O3S — CID 79263919

IUPAC2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCN(Cc1cccs1)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-2-16(6-9-4-3-5-21-9)11(20)17(7-10(18)19)8-12(13,14)15/h3-5H,2,6-8H2,1H3,(H,18,19)
InChIKeyVCYNXYLJVIQHKV-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.64
Rot. Bonds6

About 2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263919) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263919
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCN(Cc1cccs1)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-2-16(6-9-4-3-5-21-9)11(20)17(7-10(18)19)8-12(13,14)15/h3-5H,2,6-8H2,1H3,(H,18,19)
InChIKeyVCYNXYLJVIQHKV-UHFFFAOYSA-N
XLogP2.64
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263919) is 2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CCN(Cc1cccs1)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is VCYNXYLJVIQHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-2-16(6-9-4-3-5-21-9)11(20)17(7-10(18)19)8-12(13,14)15/h3-5H,2,6-8H2,1H3,(H,18,19).
What are the key properties of 2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 324.32 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).