(E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide

C15H11N3O3S — CID 78900484

IUPAC(E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1csc([N+](=O)[O-])c1)C(=O)NCc1ccccc1
InChIInChI=1S/C15H11N3O3S/c16-8-13(6-12-7-14(18(20)21)22-10-12)15(19)17-9-11-4-2-1-3-5-11/h1-7,10H,9H2,(H,17,19)/b13-6+
InChIKeyCOFDNABXOPQSQO-AWNIVKPZSA-N
MW313.34 g/mol
LogP2.88
Rot. Bonds5

About (E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide

(E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide (PubChem CID 78900484) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
PubChem CID78900484
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name(E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1csc([N+](=O)[O-])c1)C(=O)NCc1ccccc1
InChIInChI=1S/C15H11N3O3S/c16-8-13(6-12-7-14(18(20)21)22-10-12)15(19)17-9-11-4-2-1-3-5-11/h1-7,10H,9H2,(H,17,19)/b13-6+
InChIKeyCOFDNABXOPQSQO-AWNIVKPZSA-N
XLogP2.88
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.88
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'}

Analyze (E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 124656977
(E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 60512230
(Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 6265911
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 52683235
(E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 94192069
(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 9045300
(E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 24683617
2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 3473703
(Z)-2-cyano-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 2426715
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(Z)-3-(4-acetamidophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 2382425

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide (CID 78900484) is (E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide is N#C/C(=C\c1csc([N+](=O)[O-])c1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide?
The InChIKey is COFDNABXOPQSQO-AWNIVKPZSA-N. The full InChI is InChI=1S/C15H11N3O3S/c16-8-13(6-12-7-14(18(20)21)22-10-12)15(19)17-9-11-4-2-1-3-5-11/h1-7,10H,9H2,(H,17,19)/b13-6+.
What are the key properties of (E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide?
(E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide has a molecular weight of 313.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide is sourced from PubChem (CID 78900484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).