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

C16H16N2O4S — CID 71985101

IUPACN-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCC(O)(CNC(=O)C=Cc1ccccc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C16H16N2O4S/c1-16(20,14-7-4-10-23-14)11-17-15(19)9-8-12-5-2-3-6-13(12)18(21)22/h2-10,20H,11H2,1H3,(H,17,19)
InChIKeyQNBJLQCKKKADOK-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.69
Rot. Bonds6

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

N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 71985101) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide
PubChem CID71985101
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC NameN-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCC(O)(CNC(=O)C=Cc1ccccc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C16H16N2O4S/c1-16(20,14-7-4-10-23-14)11-17-15(19)9-8-12-5-2-3-6-13(12)18(21)22/h2-10,20H,11H2,1H3,(H,17,19)
InChIKeyQNBJLQCKKKADOK-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

(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 96567011
(E)-4-(dimethylamino)-N-(2-hydroxy-2-thiophen-2-ylpropyl)but-2-enamide
CID 146101049
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide
CID 90499802
(E)-N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90499860
N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]thiophene-2-carbohydrazide
CID 9479330
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 90499784
N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide
CID 90499855
(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
CID 107319129
(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9104688
ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
CID 76930238

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide (CID 71985101) is N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide is CC(O)(CNC(=O)C=Cc1ccccc1[N+](=O)[O-])c1cccs1.
What is the InChIKey of N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is QNBJLQCKKKADOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-16(20,14-7-4-10-23-14)11-17-15(19)9-8-12-5-2-3-6-13(12)18(21)22/h2-10,20H,11H2,1H3,(H,17,19).
What are the key properties of N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide?
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-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-2-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 71985101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).