[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate

C17H17NO3S — CID 9081020

IUPAC[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C17H17NO3S/c1-2-7-16(20)21-12-15(19)18-17(14-10-6-11-22-14)13-8-4-3-5-9-13/h2-11,17H,12H2,1H3,(H,18,19)/b7-2+/t17-/m0/s1
InChIKeyLNEKHTQUAJDTQP-OIYOBHNRSA-N
MW315.39 g/mol
LogP3.07
Rot. Bonds6

About [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate

[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate (PubChem CID 9081020) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate
PubChem CID9081020
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C17H17NO3S/c1-2-7-16(20)21-12-15(19)18-17(14-10-6-11-22-14)13-8-4-3-5-9-13/h2-11,17H,12H2,1H3,(H,18,19)/b7-2+/t17-/m0/s1
InChIKeyLNEKHTQUAJDTQP-OIYOBHNRSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.07
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

[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9334071
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (2S)-2-phenylbutanoate
CID 9230022
2-ethoxy-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 60682552
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8588237
2-phenoxy-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8820676
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 55400451
cis-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230604
cis-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230605
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290917
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(4-methylphenyl)acetate
CID 46611974
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2,6-difluorobenzoate
CID 46828846
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate
CID 9016060

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate?
The IUPAC name of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate (CID 9081020) is [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate?
The canonical SMILES for [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)N[C@@H](c1ccccc1)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate?
The InChIKey is LNEKHTQUAJDTQP-OIYOBHNRSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-2-7-16(20)21-12-15(19)18-17(14-10-6-11-22-14)13-8-4-3-5-9-13/h2-11,17H,12H2,1H3,(H,18,19)/b7-2+/t17-/m0/s1.
What are the key properties of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate?
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate has a molecular weight of 315.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate is sourced from PubChem (CID 9081020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).