N-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide

C22H18N2O3S — CID 1302186

IUPACN-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
SMILESCSc1cccc(NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)c2ccccc2)c1
InChIInChI=1S/C22H18N2O3S/c1-28-20-12-6-10-18(15-20)23-22(25)21(17-8-3-2-4-9-17)14-16-7-5-11-19(13-16)24(26)27/h2-15H,1H3,(H,23,25)
InChIKeySZYFHGYBHYXSBO-UHFFFAOYSA-N
MW390.46 g/mol
LogP5.50
Rot. Bonds6

About N-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide

N-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide (PubChem CID 1302186) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
PubChem CID1302186
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC NameN-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
SMILESCSc1cccc(NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)c2ccccc2)c1
InChIInChI=1S/C22H18N2O3S/c1-28-20-12-6-10-18(15-20)23-22(25)21(17-8-3-2-4-9-17)14-16-7-5-11-19(13-16)24(26)27/h2-15H,1H3,(H,23,25)
InChIKeySZYFHGYBHYXSBO-UHFFFAOYSA-N
XLogP5.50
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.50
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1334103
(E)-N-(4-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 2269158
(E)-N-(4-ethylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 126035738
(E)-N-(4-bromo-3-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 126274701
3-(4-methoxyphenyl)-N-(3-methylsulfanylphenyl)-2-phenylprop-2-enamide
CID 2928456
N-(2-ethylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1326817
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 2276931
(Z)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 28589955
3-(2-chlorophenyl)-N-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1322752
(E)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 30394970
(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 133165383
(Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721309

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide (CID 1302186) is N-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide is CSc1cccc(NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)c2ccccc2)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The InChIKey is SZYFHGYBHYXSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-28-20-12-6-10-18(15-20)23-22(25)21(17-8-3-2-4-9-17)14-16-7-5-11-19(13-16)24(26)27/h2-15H,1H3,(H,23,25).
What are the key properties of N-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
N-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide has a molecular weight of 390.46 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide is sourced from PubChem (CID 1302186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).