(E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide

C14H9N3O3S — CID 17372427

IUPAC(E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide
SMILESN#C/C(=C\c1ccsc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9N3O3S/c15-8-11(7-10-5-6-21-9-10)14(18)16-12-1-3-13(4-2-12)17(19)20/h1-7,9H,(H,16,18)/b11-7+
InChIKeyBEACMBJACQOHQC-YRNVUSSQSA-N
MW299.31 g/mol
LogP3.20
Rot. Bonds4

About (E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide

(E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide (PubChem CID 17372427) has the molecular formula C14H9N3O3S and a molecular weight of 299.31 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide
PubChem CID17372427
Molecular FormulaC14H9N3O3S
Molecular Weight299.31 g/mol
Exact Mass299.04
IUPAC Name(E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide
SMILESN#C/C(=C\c1ccsc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9N3O3S/c15-8-11(7-10-5-6-21-9-10)14(18)16-12-1-3-13(4-2-12)17(19)20/h1-7,9H,(H,16,18)/b11-7+
InChIKeyBEACMBJACQOHQC-YRNVUSSQSA-N
XLogP3.20
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
(E)-2-cyano-N-(4-ethoxyphenyl)-3-thiophen-3-ylprop-2-enamide
CID 40654997
2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4002691
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713671
(Z)-2-cyano-N-(4-ethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713670
2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134715
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2439628
(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 20834842
2-cyano-N-(2-methylphenyl)-3-thiophen-3-ylprop-2-enamide
CID 878232
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580
(Z)-2-cyano-N,3-bis(4-hydroxyphenyl)prop-2-enamide
CID 869414

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide (CID 17372427) is (E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide is N#C/C(=C\c1ccsc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide?
The InChIKey is BEACMBJACQOHQC-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H9N3O3S/c15-8-11(7-10-5-6-21-9-10)14(18)16-12-1-3-13(4-2-12)17(19)20/h1-7,9H,(H,16,18)/b11-7+.
What are the key properties of (E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide?
(E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide has a molecular weight of 299.31 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-nitrophenyl)-3-thiophen-3-ylprop-2-enamide is sourced from PubChem (CID 17372427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).