N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide

C16H16N2O4S — CID 71867266

IUPACN-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(O)(CNC(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1ccsc1
InChIInChI=1S/C16H16N2O4S/c1-16(20,13-8-9-23-10-13)11-17-15(19)7-4-12-2-5-14(6-3-12)18(21)22/h2-10,20H,11H2,1H3,(H,17,19)
InChIKeyPQRYTSVQLBQOLS-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.69
Rot. Bonds6

About N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide

N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 71867266) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID71867266
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC NameN-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(O)(CNC(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1ccsc1
InChIInChI=1S/C16H16N2O4S/c1-16(20,13-8-9-23-10-13)11-17-15(19)7-4-12-2-5-14(6-3-12)18(21)22/h2-10,20H,11H2,1H3,(H,17,19)
InChIKeyPQRYTSVQLBQOLS-UHFFFAOYSA-N
XLogP2.69
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea
CID 95775457
(E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 96567120
(E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide
CID 95784614
(Z)-3-(2,6-difluorophenyl)-N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide
CID 97359554
(E)-3-(furan-2-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide
CID 75408131
N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide
CID 96567087
(E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 121132134
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111654695
(E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 60567757
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 103895386
(E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide
CID 110007391

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide (CID 71867266) is N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide is CC(O)(CNC(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1ccsc1.
What is the InChIKey of N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is PQRYTSVQLBQOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-16(20,13-8-9-23-10-13)11-17-15(19)7-4-12-2-5-14(6-3-12)18(21)22/h2-10,20H,11H2,1H3,(H,17,19).
What are the key properties of N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 332.38 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 71867266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).