[2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

C22H19NO3S — CID 7549980

IUPAC[2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccsc1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C22H19NO3S/c24-21(15-26-22(25)11-10-18-12-13-27-16-18)23-20-9-5-4-8-19(20)14-17-6-2-1-3-7-17/h1-13,16H,14-15H2,(H,23,24)/b11-10+
InChIKeySLFHCCDLOJFJRF-ZHACJKMWSA-N
MW377.47 g/mol
LogP4.53
Rot. Bonds7

About [2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

[2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 7549980) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID7549980
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccsc1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C22H19NO3S/c24-21(15-26-22(25)11-10-18-12-13-27-16-18)23-20-9-5-4-8-19(20)14-17-6-2-1-3-7-17/h1-13,16H,14-15H2,(H,23,24)/b11-10+
InChIKeySLFHCCDLOJFJRF-ZHACJKMWSA-N
XLogP4.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.53
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-(2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549850
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882508
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780592
[2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567357
[2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737806
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567295
[2-oxo-2-(4-phenoxyanilino)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549863
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567306
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607846
[2-(3-acetamidoanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549957
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549846
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 725006

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (CID 7549980) is [2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is O=C(COC(=O)/C=C/c1ccsc1)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is SLFHCCDLOJFJRF-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H19NO3S/c24-21(15-26-22(25)11-10-18-12-13-27-16-18)23-20-9-5-4-8-19(20)14-17-6-2-1-3-7-17/h1-13,16H,14-15H2,(H,23,24)/b11-10+.
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 377.47 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 7549980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).