(E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide

C14H12N2O3S — CID 127032202

IUPAC(E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide
SMILESC/C(=C\c1cc(-c2ccc([N+](=O)[O-])cc2)cs1)C(N)=O
InChIInChI=1S/C14H12N2O3S/c1-9(14(15)17)6-13-7-11(8-20-13)10-2-4-12(5-3-10)16(18)19/h2-8H,1H3,(H2,15,17)/b9-6+
InChIKeyFYBMUXULFFDCIH-RMKNXTFCSA-N
MW288.33 g/mol
LogP3.21
Rot. Bonds4

About (E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide

(E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide (PubChem CID 127032202) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is (E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide
PubChem CID127032202
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name(E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide
SMILESC/C(=C\c1cc(-c2ccc([N+](=O)[O-])cc2)cs1)C(N)=O
InChIInChI=1S/C14H12N2O3S/c1-9(14(15)17)6-13-7-11(8-20-13)10-2-4-12(5-3-10)16(18)19/h2-8H,1H3,(H2,15,17)/b9-6+
InChIKeyFYBMUXULFFDCIH-RMKNXTFCSA-N
XLogP3.21
TPSA86.23 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 ≤ 53.21
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)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide (CID 127032202) is (E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide is C/C(=C\c1cc(-c2ccc([N+](=O)[O-])cc2)cs1)C(N)=O.
What is the InChIKey of (E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is FYBMUXULFFDCIH-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-9(14(15)17)6-13-7-11(8-20-13)10-2-4-12(5-3-10)16(18)19/h2-8H,1H3,(H2,15,17)/b9-6+.
What are the key properties of (E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide?
(E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 288.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[4-(4-nitrophenyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 127032202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).