(E)-N-(2-benzylsulfanylethyl)-3-phenylprop-2-enamide

C18H19NOS — CID 2284565

IUPAC(E)-N-(2-benzylsulfanylethyl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCSCc1ccccc1
InChIInChI=1S/C18H19NOS/c20-18(12-11-16-7-3-1-4-8-16)19-13-14-21-15-17-9-5-2-6-10-17/h1-12H,13-15H2,(H,19,20)/b12-11+
InChIKeyADCRMCVRXPLBKO-VAWYXSNFSA-N
MW297.42 g/mol
LogP3.75
Rot. Bonds7

About (E)-N-(2-benzylsulfanylethyl)-3-phenylprop-2-enamide

(E)-N-(2-benzylsulfanylethyl)-3-phenylprop-2-enamide (PubChem CID 2284565) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is (E)-N-(2-benzylsulfanylethyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-benzylsulfanylethyl)-3-phenylprop-2-enamide
PubChem CID2284565
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name(E)-N-(2-benzylsulfanylethyl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCSCc1ccccc1
InChIInChI=1S/C18H19NOS/c20-18(12-11-16-7-3-1-4-8-16)19-13-14-21-15-17-9-5-2-6-10-17/h1-12H,13-15H2,(H,19,20)/b12-11+
InChIKeyADCRMCVRXPLBKO-VAWYXSNFSA-N
XLogP3.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-benzylsulfanylethyl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(2-benzylsulfanylethyl)-3-phenylprop-2-enamide (CID 2284565) is (E)-N-(2-benzylsulfanylethyl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(2-benzylsulfanylethyl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(2-benzylsulfanylethyl)-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCCSCc1ccccc1.
What is the InChIKey of (E)-N-(2-benzylsulfanylethyl)-3-phenylprop-2-enamide?
The InChIKey is ADCRMCVRXPLBKO-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H19NOS/c20-18(12-11-16-7-3-1-4-8-16)19-13-14-21-15-17-9-5-2-6-10-17/h1-12H,13-15H2,(H,19,20)/b12-11+.
What are the key properties of (E)-N-(2-benzylsulfanylethyl)-3-phenylprop-2-enamide?
(E)-N-(2-benzylsulfanylethyl)-3-phenylprop-2-enamide has a molecular weight of 297.42 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-benzylsulfanylethyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 2284565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).