[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate

C16H13BrN2O4S — CID 7742987

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(Br)cc1)C(=O)OCC(=O)Nc1sccc1C#N
InChIInChI=1S/C16H13BrN2O4S/c1-10(23-13-4-2-12(17)3-5-13)16(21)22-9-14(20)19-15-11(8-18)6-7-24-15/h2-7,10H,9H2,1H3,(H,19,20)/t10-/m1/s1
InChIKeyUJNIDEYIOBGTJZ-SNVBAGLBSA-N
MW409.26 g/mol
LogP3.33
Rot. Bonds6

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate (PubChem CID 7742987) has the molecular formula C16H13BrN2O4S and a molecular weight of 409.26 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate
PubChem CID7742987
Molecular FormulaC16H13BrN2O4S
Molecular Weight409.26 g/mol
Exact Mass407.98
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(Br)cc1)C(=O)OCC(=O)Nc1sccc1C#N
InChIInChI=1S/C16H13BrN2O4S/c1-10(23-13-4-2-12(17)3-5-13)16(21)22-9-14(20)19-15-11(8-18)6-7-24-15/h2-7,10H,9H2,1H3,(H,19,20)/t10-/m1/s1
InChIKeyUJNIDEYIOBGTJZ-SNVBAGLBSA-N
XLogP3.33
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate with MolForge

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7754844
[(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
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 51415222
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806413
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7743048
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887456
N-(3-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605028
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996560
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7742947
2-(4-bromoanilino)-N-(3-cyanothiophen-2-yl)acetamide
CID 17428824
2-methylpropyl N-(3-cyanothiophen-2-yl)carbamate
CID 14015035

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate (CID 7742987) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate is C[C@@H](Oc1ccc(Br)cc1)C(=O)OCC(=O)Nc1sccc1C#N.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate?
The InChIKey is UJNIDEYIOBGTJZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H13BrN2O4S/c1-10(23-13-4-2-12(17)3-5-13)16(21)22-9-14(20)19-15-11(8-18)6-7-24-15/h2-7,10H,9H2,1H3,(H,19,20)/t10-/m1/s1.
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate has a molecular weight of 409.26 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate is sourced from PubChem (CID 7742987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).