2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H10F3N3O3S — CID 79791975

IUPAC2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCC(=O)Nc1sccc1C#N)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H10F3N3O3S/c1-10(9(19)20,11(12,13)14)16-5-7(18)17-8-6(4-15)2-3-21-8/h2-3,16H,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyLOIMWBLBSBAAOW-UHFFFAOYSA-N
MW321.28 g/mol
LogP1.55
Rot. Bonds5

About 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791975) 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]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791975
Molecular FormulaC11H10F3N3O3S
Molecular Weight321.28 g/mol
Exact Mass321.04
IUPAC Name2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCC(=O)Nc1sccc1C#N)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H10F3N3O3S/c1-10(9(19)20,11(12,13)14)16-5-7(18)17-8-6(4-15)2-3-21-8/h2-3,16H,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyLOIMWBLBSBAAOW-UHFFFAOYSA-N
XLogP1.55
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 51.55
H-Bond Donors ≤ 53
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]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791975) is 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NCC(=O)Nc1sccc1C#N)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is LOIMWBLBSBAAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O3S/c1-10(9(19)20,11(12,13)14)16-5-7(18)17-8-6(4-15)2-3-21-8/h2-3,16H,5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 321.28 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 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]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).