(E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide

C14H12N2O3S — CID 9410959

IUPAC(E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O3S/c1-10-7-8-20-13(10)5-6-14(17)15-11-3-2-4-12(9-11)16(18)19/h2-9H,1H3,(H,15,17)/b6-5+
InChIKeyJARGJIHMYWCERA-AATRIKPKSA-N
MW288.33 g/mol
LogP3.62
Rot. Bonds4

About (E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide

(E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 9410959) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is (E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID9410959
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name(E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O3S/c1-10-7-8-20-13(10)5-6-14(17)15-11-3-2-4-12(9-11)16(18)19/h2-9H,1H3,(H,15,17)/b6-5+
InChIKeyJARGJIHMYWCERA-AATRIKPKSA-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

3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 963710
ethane;N-(3-nitrophenyl)prop-2-enamide
CID 142347687
(E)-N-(3-nitrophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 129245213
3-methoxy-N-(3-nitrophenyl)but-2-enamide
CID 54522333
dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 26695298
4-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pyridine-2-carboxylic acid
CID 77003478
3-(2,4-dichlorophenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 5185153
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
(E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 45051319
methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate
CID 9070855

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide (CID 9410959) is (E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide is Cc1ccsc1/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is JARGJIHMYWCERA-AATRIKPKSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-10-7-8-20-13(10)5-6-14(17)15-11-3-2-4-12(9-11)16(18)19/h2-9H,1H3,(H,15,17)/b6-5+.
What are the key properties of (E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide?
(E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-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 (E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 9410959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).