(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide

C17H23NO3S — CID 110417118

IUPAC(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide
SMILESC/C(=C\C(=O)NCCCC1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C17H23NO3S/c1-14(16-7-3-2-4-8-16)12-17(19)18-10-5-6-15-9-11-22(20,21)13-15/h2-4,7-8,12,15H,5-6,9-11,13H2,1H3,(H,18,19)/b14-12+
InChIKeyCGQQLBQIVBUQEF-WYMLVPIESA-N
MW321.44 g/mol
LogP2.42
Rot. Bonds6

About (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide

(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide (PubChem CID 110417118) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide
PubChem CID110417118
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide
SMILESC/C(=C\C(=O)NCCCC1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C17H23NO3S/c1-14(16-7-3-2-4-8-16)12-17(19)18-10-5-6-15-9-11-22(20,21)13-15/h2-4,7-8,12,15H,5-6,9-11,13H2,1H3,(H,18,19)/b14-12+
InChIKeyCGQQLBQIVBUQEF-WYMLVPIESA-N
XLogP2.42
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenylpentanamide
CID 110417136
(E)-N-(3-acetamidopropyl)-3-phenylbut-2-enamide
CID 110309509
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide
CID 110418906
3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110602969
2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110418920
N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide
CID 110418925
N-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide
CID 110419530
(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
CID 110617380
N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 110419576
(E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide
CID 95287712
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 110619727
N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide
CID 110602993

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide?
The IUPAC name of (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide (CID 110417118) is (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide?
The canonical SMILES for (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide is C/C(=C\C(=O)NCCCC1CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide?
The InChIKey is CGQQLBQIVBUQEF-WYMLVPIESA-N. The full InChI is InChI=1S/C17H23NO3S/c1-14(16-7-3-2-4-8-16)12-17(19)18-10-5-6-15-9-11-22(20,21)13-15/h2-4,7-8,12,15H,5-6,9-11,13H2,1H3,(H,18,19)/b14-12+.
What are the key properties of (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide?
(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide has a molecular weight of 321.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide is sourced from PubChem (CID 110417118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).