N-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide

C14H12N2O3S — CID 922905

IUPACN-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide
SMILESCc1c(NC(=O)C=Cc2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O3S/c1-10-12(5-2-6-13(10)16(18)19)15-14(17)8-7-11-4-3-9-20-11/h2-9H,1H3,(H,15,17)
InChIKeyXWPCKZLKZYQCGX-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.62
Rot. Bonds4

About N-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide

N-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 922905) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID922905
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC NameN-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide
SMILESCc1c(NC(=O)C=Cc2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O3S/c1-10-12(5-2-6-13(10)16(18)19)15-14(17)8-7-11-4-3-9-20-11/h2-9H,1H3,(H,15,17)
InChIKeyXWPCKZLKZYQCGX-UHFFFAOYSA-N
XLogP3.62
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.62
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-(2,3-dimethylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 868674
(Z)-N-(2,3-dimethylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 2163432
(E)-N-(3-chloro-2-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 896718
(E)-N-(2-methyl-3-nitrophenyl)but-2-enamide
CID 110459718
N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide
CID 675560
(E)-N-(2-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 2146472
3-(furan-2-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 695792
(E)-3-[4-(methanesulfonamido)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 25348431
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 31255276
(E)-N-(2,4-dimethylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 922914
(E)-N-(2-propan-2-ylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 874188
N-(2-cyanophenyl)-3-thiophen-2-ylprop-2-enamide
CID 699898

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide (CID 922905) is N-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide is Cc1c(NC(=O)C=Cc2cccs2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is XWPCKZLKZYQCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-10-12(5-2-6-13(10)16(18)19)15-14(17)8-7-11-4-3-9-20-11/h2-9H,1H3,(H,15,17).
What are the key properties of N-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide?
N-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 288.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 922905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).