(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide

C16H14N2O3S — CID 6213183

IUPAC(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCSc1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O3S/c1-22-15-8-3-2-7-14(15)17-16(19)10-9-12-5-4-6-13(11-12)18(20)21/h2-11H,1H3,(H,17,19)/b10-9+
InChIKeyUAOVNYYIXKPUOT-MDZDMXLPSA-N
MW314.37 g/mol
LogP3.97
Rot. Bonds5

About (E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 6213183) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is (E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID6213183
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCSc1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O3S/c1-22-15-8-3-2-7-14(15)17-16(19)10-9-12-5-4-6-13(11-12)18(20)21/h2-11H,1H3,(H,17,19)/b10-9+
InChIKeyUAOVNYYIXKPUOT-MDZDMXLPSA-N
XLogP3.97
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(2-fluoro-5-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4632907
N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 953075
N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3713167
(E)-3-(3-nitrophenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 6289668
N-(2-benzylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4812357
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
(E)-N-(2,6-difluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 51158974
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 881540
N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 1069900
(E)-N-(5-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 884286
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide (CID 6213183) is (E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide is CSc1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is UAOVNYYIXKPUOT-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-22-15-8-3-2-7-14(15)17-16(19)10-9-12-5-4-6-13(11-12)18(20)21/h2-11H,1H3,(H,17,19)/b10-9+.
What are the key properties of (E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 314.37 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6213183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).