[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

C18H19NO3S — CID 8956023

IUPAC[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@H](C)C(=O)NCc2cccs2)c1
InChIInChI=1S/C18H19NO3S/c1-13-5-3-6-15(11-13)8-9-17(20)22-14(2)18(21)19-12-16-7-4-10-23-16/h3-11,14H,12H2,1-2H3,(H,19,21)/b9-8+/t14-/m1/s1
InChIKeyQSEXJUXNGZLNST-MYSGNRETSA-N
MW329.42 g/mol
LogP3.32
Rot. Bonds6

About [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 8956023) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID8956023
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@H](C)C(=O)NCc2cccs2)c1
InChIInChI=1S/C18H19NO3S/c1-13-5-3-6-15(11-13)8-9-17(20)22-14(2)18(21)19-12-16-7-4-10-23-16/h3-11,14H,12H2,1-2H3,(H,19,21)/b9-8+/t14-/m1/s1
InChIKeyQSEXJUXNGZLNST-MYSGNRETSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.32
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

[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8944338
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8944327
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8956002
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 46622916
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 18091779
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 9061008
(2S)-2-(3-methylanilino)-N-(thiophen-2-ylmethyl)propanamide
CID 94821156
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882958
2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 42994656
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603870
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-methylfuran-2-carboxylate
CID 47011570
2-(3-methylphenoxy)-N-(thiophen-2-ylmethyl)butanamide
CID 4928633

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 8956023) is [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)O[C@H](C)C(=O)NCc2cccs2)c1.
What is the InChIKey of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is QSEXJUXNGZLNST-MYSGNRETSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13-5-3-6-15(11-13)8-9-17(20)22-14(2)18(21)19-12-16-7-4-10-23-16/h3-11,14H,12H2,1-2H3,(H,19,21)/b9-8+/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 329.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8956023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).