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

C14H12N2O3S — CID 897305

IUPAC(E)-3-(4-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccs1
InChIInChI=1S/C14H12N2O3S/c17-14(15-10-13-2-1-9-20-13)8-5-11-3-6-12(7-4-11)16(18)19/h1-9H,10H2,(H,15,17)/b8-5+
InChIKeySNAJCUAFWAEZQJ-VMPITWQZSA-N
MW288.33 g/mol
LogP2.99
Rot. Bonds5

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

(E)-3-(4-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 897305) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID897305
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name(E)-3-(4-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccs1
InChIInChI=1S/C14H12N2O3S/c17-14(15-10-13-2-1-9-20-13)8-5-11-3-6-12(7-4-11)16(18)19/h1-9H,10H2,(H,15,17)/b8-5+
InChIKeySNAJCUAFWAEZQJ-VMPITWQZSA-N
XLogP2.99
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 897305) is (E)-3-(4-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccs1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is SNAJCUAFWAEZQJ-VMPITWQZSA-N. The full InChI is InChI=1S/C14H12N2O3S/c17-14(15-10-13-2-1-9-20-13)8-5-11-3-6-12(7-4-11)16(18)19/h1-9H,10H2,(H,15,17)/b8-5+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 288.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 897305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).