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

C16H16N2O4S — CID 121132134

IUPAC(E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCC(O)c1ccsc1
InChIInChI=1S/C16H16N2O4S/c19-15(13-8-10-23-11-13)7-9-17-16(20)6-3-12-1-4-14(5-2-12)18(21)22/h1-6,8,10-11,15,19H,7,9H2,(H,17,20)/b6-3+
InChIKeyGVJZVNRZEULAKL-ZZXKWVIFSA-N
MW332.38 g/mol
LogP2.91
Rot. Bonds7

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

(E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 121132134) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is (E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID121132134
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name(E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCC(O)c1ccsc1
InChIInChI=1S/C16H16N2O4S/c19-15(13-8-10-23-11-13)7-9-17-16(20)6-3-12-1-4-14(5-2-12)18(21)22/h1-6,8,10-11,15,19H,7,9H2,(H,17,20)/b6-3+
InChIKeyGVJZVNRZEULAKL-ZZXKWVIFSA-N
XLogP2.91
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.91
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-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 60567757
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
(E)-3-(2-chlorophenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)prop-2-enamide
CID 86264104
(E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide
CID 121132458
(E)-N-(3-aminobutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 55168553
(E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 121132169
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553
N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-nitrobenzamide
CID 121132093
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 71867266
N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 77114099
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide (CID 121132134) is (E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCC(O)c1ccsc1.
What is the InChIKey of (E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is GVJZVNRZEULAKL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H16N2O4S/c19-15(13-8-10-23-11-13)7-9-17-16(20)6-3-12-1-4-14(5-2-12)18(21)22/h1-6,8,10-11,15,19H,7,9H2,(H,17,20)/b6-3+.
What are the key properties of (E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 332.38 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 121132134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).