(2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide

C17H22N2O2S — CID 94782834

IUPAC(2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide
SMILESC=CCCO[C@@H](C)C(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C17H22N2O2S/c1-3-4-10-21-14(2)17(20)19-9-11-22-13-16-8-6-5-7-15(16)12-18/h3,5-8,14H,1,4,9-11,13H2,2H3,(H,19,20)/t14-/m0/s1
InChIKeyZVJUSGPRPNXRQP-AWEZNQCLSA-N
MW318.44 g/mol
LogP2.89
Rot. Bonds10

About (2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide

(2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide (PubChem CID 94782834) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is (2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide
PubChem CID94782834
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name(2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide
SMILESC=CCCO[C@@H](C)C(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C17H22N2O2S/c1-3-4-10-21-14(2)17(20)19-9-11-22-13-16-8-6-5-7-15(16)12-18/h3,5-8,14H,1,4,9-11,13H2,2H3,(H,19,20)/t14-/m0/s1
InChIKeyZVJUSGPRPNXRQP-AWEZNQCLSA-N
XLogP2.89
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea
CID 112832255
2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile
CID 123970035
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
CID 8757035
(2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 24548850
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 47113018
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 51565788
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide
CID 46653390
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide
CID 8757095
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]thiophene-3-carboxamide
CID 8757192
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 8757183

Frequently Asked Questions

What is the IUPAC name of (2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide?
The IUPAC name of (2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide (CID 94782834) is (2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide.
What is the SMILES notation for (2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide?
The canonical SMILES for (2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide is C=CCCO[C@@H](C)C(=O)NCCSCc1ccccc1C#N.
What is the InChIKey of (2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide?
The InChIKey is ZVJUSGPRPNXRQP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-3-4-10-21-14(2)17(20)19-9-11-22-13-16-8-6-5-7-15(16)12-18/h3,5-8,14H,1,4,9-11,13H2,2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide?
(2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide has a molecular weight of 318.44 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide is sourced from PubChem (CID 94782834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).