[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

C18H19NO3S — CID 8957166

IUPAC[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1cccc(C)c1NC(=O)[C@H](C)OC(=O)/C=C/c1cccs1
InChIInChI=1S/C18H19NO3S/c1-12-6-4-7-13(2)17(12)19-18(21)14(3)22-16(20)10-9-15-8-5-11-23-15/h4-11,14H,1-3H3,(H,19,21)/b10-9+/t14-/m0/s1
InChIKeyGZBZXVPJTRIQMI-HBWSCVEGSA-N
MW329.42 g/mol
LogP3.95
Rot. Bonds5

About [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8957166) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8957166
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1cccc(C)c1NC(=O)[C@H](C)OC(=O)/C=C/c1cccs1
InChIInChI=1S/C18H19NO3S/c1-12-6-4-7-13(2)17(12)19-18(21)14(3)22-16(20)10-9-15-8-5-11-23-15/h4-11,14H,1-3H3,(H,19,21)/b10-9+/t14-/m0/s1
InChIKeyGZBZXVPJTRIQMI-HBWSCVEGSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957024
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648280
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 46622003
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740476
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957203
[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957045
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 46788413
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8652247
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8650925
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8945648
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649469
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55420521

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8957166) is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is Cc1cccc(C)c1NC(=O)[C@H](C)OC(=O)/C=C/c1cccs1.
What is the InChIKey of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is GZBZXVPJTRIQMI-HBWSCVEGSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-12-6-4-7-13(2)17(12)19-18(21)14(3)22-16(20)10-9-15-8-5-11-23-15/h4-11,14H,1-3H3,(H,19,21)/b10-9+/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 329.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8957166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).