2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C11H10F3N3O3S — CID 79262230

IUPAC2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESN#Cc1ccsc1NC(=O)CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H10F3N3O3S/c12-11(13,14)6-17(5-9(19)20)4-8(18)16-10-7(3-15)1-2-21-10/h1-2H,4-6H2,(H,16,18)(H,19,20)
InChIKeyOJIQJUAADOTOKE-UHFFFAOYSA-N
MW321.28 g/mol
LogP1.51
Rot. Bonds6

About 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79262230) has the molecular formula C11H10F3N3O3S and a molecular weight of 321.28 g/mol. Its IUPAC name is 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79262230
Molecular FormulaC11H10F3N3O3S
Molecular Weight321.28 g/mol
Exact Mass321.04
IUPAC Name2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESN#Cc1ccsc1NC(=O)CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H10F3N3O3S/c12-11(13,14)6-17(5-9(19)20)4-8(18)16-10-7(3-15)1-2-21-10/h1-2H,4-6H2,(H,16,18)(H,19,20)
InChIKeyOJIQJUAADOTOKE-UHFFFAOYSA-N
XLogP1.51
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79262230) is 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is N#Cc1ccsc1NC(=O)CN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is OJIQJUAADOTOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O3S/c12-11(13,14)6-17(5-9(19)20)4-8(18)16-10-7(3-15)1-2-21-10/h1-2H,4-6H2,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 321.28 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79262230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).