3-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide

C17H16FNOS — CID 2896429

IUPAC3-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NCCSc1ccccc1
InChIInChI=1S/C17H16FNOS/c18-15-9-6-14(7-10-15)8-11-17(20)19-12-13-21-16-4-2-1-3-5-16/h1-11H,12-13H2,(H,19,20)
InChIKeyVYKOSVCQOUYGMJ-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.75
Rot. Bonds6

About 3-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide

3-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide (PubChem CID 2896429) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
PubChem CID2896429
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name3-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NCCSc1ccccc1
InChIInChI=1S/C17H16FNOS/c18-15-9-6-14(7-10-15)8-11-17(20)19-12-13-21-16-4-2-1-3-5-16/h1-11H,12-13H2,(H,19,20)
InChIKeyVYKOSVCQOUYGMJ-UHFFFAOYSA-N
XLogP3.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
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 3-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide (CID 2896429) is 3-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide is O=C(C=Cc1ccc(F)cc1)NCCSc1ccccc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide?
The InChIKey is VYKOSVCQOUYGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS/c18-15-9-6-14(7-10-15)8-11-17(20)19-12-13-21-16-4-2-1-3-5-16/h1-11H,12-13H2,(H,19,20).
What are the key properties of 3-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide?
3-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide has a molecular weight of 301.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide is sourced from PubChem (CID 2896429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).