methyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate

C13H12F3N3O3S — CID 155458087

IUPACmethyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](N)CNC(=O)c1cc2nccc(C(F)(F)F)c2s1
InChIInChI=1S/C13H12F3N3O3S/c1-22-12(21)7(17)5-19-11(20)9-4-8-10(23-9)6(2-3-18-8)13(14,15)16/h2-4,7H,5,17H2,1H3,(H,19,20)/t7-/m1/s1
InChIKeyUVMHUOBEJNYJPT-SSDOTTSWSA-N
MW347.32 g/mol
LogP1.55
Rot. Bonds4

About methyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate

methyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate (PubChem CID 155458087) has the molecular formula C13H12F3N3O3S and a molecular weight of 347.32 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
PubChem CID155458087
Molecular FormulaC13H12F3N3O3S
Molecular Weight347.32 g/mol
Exact Mass347.06
IUPAC Namemethyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](N)CNC(=O)c1cc2nccc(C(F)(F)F)c2s1
InChIInChI=1S/C13H12F3N3O3S/c1-22-12(21)7(17)5-19-11(20)9-4-8-10(23-9)6(2-3-18-8)13(14,15)16/h2-4,7H,5,17H2,1H3,(H,19,20)/t7-/m1/s1
InChIKeyUVMHUOBEJNYJPT-SSDOTTSWSA-N
XLogP1.55
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate (CID 155458087) is methyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate is COC(=O)[C@H](N)CNC(=O)c1cc2nccc(C(F)(F)F)c2s1.
What is the InChIKey of methyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The InChIKey is UVMHUOBEJNYJPT-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H12F3N3O3S/c1-22-12(21)7(17)5-19-11(20)9-4-8-10(23-9)6(2-3-18-8)13(14,15)16/h2-4,7H,5,17H2,1H3,(H,19,20)/t7-/m1/s1.
What are the key properties of methyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
methyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate has a molecular weight of 347.32 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 155458087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).