2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid

C11H13F3N2O4S — CID 115285553

IUPAC2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid
SMILESO=C(NCCOCC(F)(F)F)NC(C(=O)O)c1cccs1
InChIInChI=1S/C11H13F3N2O4S/c12-11(13,14)6-20-4-3-15-10(19)16-8(9(17)18)7-2-1-5-21-7/h1-2,5,8H,3-4,6H2,(H,17,18)(H2,15,16,19)
InChIKeyVSHSTUMKRZEQLG-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.75
Rot. Bonds7

About 2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid

2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid (PubChem CID 115285553) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid.

Molecular Properties

Compound Name2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid
PubChem CID115285553
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid
SMILESO=C(NCCOCC(F)(F)F)NC(C(=O)O)c1cccs1
InChIInChI=1S/C11H13F3N2O4S/c12-11(13,14)6-20-4-3-15-10(19)16-8(9(17)18)7-2-1-5-21-7/h1-2,5,8H,3-4,6H2,(H,17,18)(H2,15,16,19)
InChIKeyVSHSTUMKRZEQLG-UHFFFAOYSA-N
XLogP1.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-methylbutoxy)ethylcarbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285451
2-thiophen-2-yl-2-(2,2,2-trifluoroethoxycarbonylamino)acetic acid
CID 115284238
2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 113278870
2-(2-cyclohexylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285275
2-(2-pyridin-4-ylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285271
2-(benzylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285112
2-(cyclobutylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285212
2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 106430661
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
CID 63833892
2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285189
2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid
CID 54530029
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63834246

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid?
The IUPAC name of 2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid (CID 115285553) is 2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid.
What is the SMILES notation for 2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid?
The canonical SMILES for 2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid is O=C(NCCOCC(F)(F)F)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid?
The InChIKey is VSHSTUMKRZEQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c12-11(13,14)6-20-4-3-15-10(19)16-8(9(17)18)7-2-1-5-21-7/h1-2,5,8H,3-4,6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid?
2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid has a molecular weight of 326.30 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid is sourced from PubChem (CID 115285553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).