[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate

C16H11F3N2O4S — CID 8958449

IUPAC[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
SMILESC[C@@H](OC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C16H11F3N2O4S/c1-9(13(22)21-14-11(8-20)6-7-26-14)24-15(23)10-2-4-12(5-3-10)25-16(17,18)19/h2-7,9H,1H3,(H,21,22)/t9-/m1/s1
InChIKeyAFQLMWMCOCMMSX-SECBINFHSA-N
MW384.34 g/mol
LogP3.70
Rot. Bonds5

About [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate

[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate (PubChem CID 8958449) has the molecular formula C16H11F3N2O4S and a molecular weight of 384.34 g/mol. Its IUPAC name is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
PubChem CID8958449
Molecular FormulaC16H11F3N2O4S
Molecular Weight384.34 g/mol
Exact Mass384.04
IUPAC Name[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
SMILESC[C@@H](OC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)Nc1sccc1C#N
InChIInChI=1S/C16H11F3N2O4S/c1-9(13(22)21-14-11(8-20)6-7-26-14)24-15(23)10-2-4-12(5-3-10)25-16(17,18)19/h2-7,9H,1H3,(H,21,22)/t9-/m1/s1
InChIKeyAFQLMWMCOCMMSX-SECBINFHSA-N
XLogP3.70
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate with MolForge

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Related Compounds

[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958451
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 45353803
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851201
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310117
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953274
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate
CID 8935994
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8935981
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate
CID 35204029
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 8638782
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309854
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550104
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998561

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate (CID 8958449) is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate is C[C@@H](OC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)Nc1sccc1C#N.
What is the InChIKey of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The InChIKey is AFQLMWMCOCMMSX-SECBINFHSA-N. The full InChI is InChI=1S/C16H11F3N2O4S/c1-9(13(22)21-14-11(8-20)6-7-26-14)24-15(23)10-2-4-12(5-3-10)25-16(17,18)19/h2-7,9H,1H3,(H,21,22)/t9-/m1/s1.
What are the key properties of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate has a molecular weight of 384.34 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 8958449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).