[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

C19H18N2O4S — CID 8937929

IUPAC[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)O[C@H](C)C(=O)Nc1sccc1C#N
InChIInChI=1S/C19H18N2O4S/c1-3-24-16-7-5-4-6-14(16)8-9-17(22)25-13(2)18(23)21-19-15(12-20)10-11-26-19/h4-11,13H,3H2,1-2H3,(H,21,23)/b9-8+/t13-/m1/s1
InChIKeyJPWWGMRWOSDEGJ-MMQHEFTJSA-N
MW370.43 g/mol
LogP3.60
Rot. Bonds7

About [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 8937929) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID8937929
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)O[C@H](C)C(=O)Nc1sccc1C#N
InChIInChI=1S/C19H18N2O4S/c1-3-24-16-7-5-4-6-14(16)8-9-17(22)25-13(2)18(23)21-19-15(12-20)10-11-26-19/h4-11,13H,3H2,1-2H3,(H,21,23)/b9-8+/t13-/m1/s1
InChIKeyJPWWGMRWOSDEGJ-MMQHEFTJSA-N
XLogP3.60
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16625788
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384531
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850662
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850747
[1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 42986018
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 18285096
propan-2-yl 3-(2-ethoxyphenyl)prop-2-enoate
CID 77493840
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850757
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 8951386
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850668
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 55322242
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8987159

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 8937929) is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1/C=C/C(=O)O[C@H](C)C(=O)Nc1sccc1C#N.
What is the InChIKey of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is JPWWGMRWOSDEGJ-MMQHEFTJSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-3-24-16-7-5-4-6-14(16)8-9-17(22)25-13(2)18(23)21-19-15(12-20)10-11-26-19/h4-11,13H,3H2,1-2H3,(H,21,23)/b9-8+/t13-/m1/s1.
What are the key properties of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 370.43 g/mol, XLogP of 3.60, 7 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] (E)-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8937929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).