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

C20H18F3N3O3S — CID 155570683

IUPACbenzyl (2R)-2-(methylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
SMILESCN[C@H](CNC(=O)c1cc2nccc(C(F)(F)F)c2s1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H18F3N3O3S/c1-24-15(19(28)29-11-12-5-3-2-4-6-12)10-26-18(27)16-9-14-17(30-16)13(7-8-25-14)20(21,22)23/h2-9,15,24H,10-11H2,1H3,(H,26,27)/t15-/m1/s1
InChIKeyICJBNQDXOLQVQA-OAHLLOKOSA-N
MW437.44 g/mol
LogP3.38
Rot. Bonds7

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

benzyl (2R)-2-(methylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate (PubChem CID 155570683) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is benzyl (2R)-2-(methylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-(methylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
PubChem CID155570683
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Namebenzyl (2R)-2-(methylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
SMILESCN[C@H](CNC(=O)c1cc2nccc(C(F)(F)F)c2s1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H18F3N3O3S/c1-24-15(19(28)29-11-12-5-3-2-4-6-12)10-26-18(27)16-9-14-17(30-16)13(7-8-25-14)20(21,22)23/h2-9,15,24H,10-11H2,1H3,(H,26,27)/t15-/m1/s1
InChIKeyICJBNQDXOLQVQA-OAHLLOKOSA-N
XLogP3.38
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (2R)-2-(methylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

methyl 1-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}-1H-indole-3-carboxylate
CID 952050
KDM5 inhibitor N71
CID 137321153
2-[(3-Aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
CID 145985174
Methyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate
CID 50994347
Methyl 3-amino-6-[2-(3-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate
CID 51031930
(2R)-2-amino-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
CID 155457938
(2R)-2-amino-3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
CID 155457974
(2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoic acid
CID 155458096
ethyl 2-(2-((1-(2-morpholino-2-oxoethyl)-1H-indol-3-yl)thio)acetamido)benzoate
CID 16019832
Methyl 3-phenyl-6-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylate
CID 1480204
Methyl 3-(2-pyridinyl)-6-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylate
CID 1486478
Methyl 3-amino-6-(2-aminophenyl)thieno[3,2-b]pyridine-2-carboxylate
CID 50905128

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(methylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of benzyl (2R)-2-(methylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate (CID 155570683) is benzyl (2R)-2-(methylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl (2R)-2-(methylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for benzyl (2R)-2-(methylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate is CN[C@H](CNC(=O)c1cc2nccc(C(F)(F)F)c2s1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-(methylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The InChIKey is ICJBNQDXOLQVQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-24-15(19(28)29-11-12-5-3-2-4-6-12)10-26-18(27)16-9-14-17(30-16)13(7-8-25-14)20(21,22)23/h2-9,15,24H,10-11H2,1H3,(H,26,27)/t15-/m1/s1.
What are the key properties of benzyl (2R)-2-(methylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
benzyl (2R)-2-(methylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate has a molecular weight of 437.44 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(methylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 155570683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).