[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate

C18H16N2O5S — CID 8638782

IUPAC[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
SMILESCC(=O)c1ccc(OCC(=O)O[C@H](C)C(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C18H16N2O5S/c1-11(21)13-3-5-15(6-4-13)24-10-16(22)25-12(2)17(23)20-18-14(9-19)7-8-26-18/h3-8,12H,10H2,1-2H3,(H,20,23)/t12-/m1/s1
InChIKeyYMFKBUCIYCGDPC-GFCCVEGCSA-N
MW372.40 g/mol
LogP2.77
Rot. Bonds7

About [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate

[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate (PubChem CID 8638782) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
PubChem CID8638782
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
SMILESCC(=O)c1ccc(OCC(=O)O[C@H](C)C(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C18H16N2O5S/c1-11(21)13-3-5-15(6-4-13)24-10-16(22)25-12(2)17(23)20-18-14(9-19)7-8-26-18/h3-8,12H,10H2,1-2H3,(H,20,23)/t12-/m1/s1
InChIKeyYMFKBUCIYCGDPC-GFCCVEGCSA-N
XLogP2.77
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8731199
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958449
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9274527
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8935981
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate
CID 8935994
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9306043
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384531
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate
CID 46793915
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 26767677
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 55419469
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 45353803
N-(3-cyanothiophen-2-yl)-2-(4-fluorophenoxy)acetamide
CID 9415681

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate?
The IUPAC name of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate (CID 8638782) is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate?
The canonical SMILES for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate is CC(=O)c1ccc(OCC(=O)O[C@H](C)C(=O)Nc2sccc2C#N)cc1.
What is the InChIKey of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate?
The InChIKey is YMFKBUCIYCGDPC-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-11(21)13-3-5-15(6-4-13)24-10-16(22)25-12(2)17(23)20-18-14(9-19)7-8-26-18/h3-8,12H,10H2,1-2H3,(H,20,23)/t12-/m1/s1.
What are the key properties of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate?
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate has a molecular weight of 372.40 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate is sourced from PubChem (CID 8638782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).