(E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide

C21H15N3O3S — CID 24683617

IUPAC(E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)s1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H15N3O3S/c22-13-17(21(25)23-14-15-5-2-1-3-6-15)12-19-9-10-20(28-19)16-7-4-8-18(11-16)24(26)27/h1-12H,14H2,(H,23,25)/b17-12+
InChIKeyPIJMIRUFHKVVTG-SFQUDFHCSA-N
MW389.44 g/mol
LogP4.55
Rot. Bonds6

About (E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide

(E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide (PubChem CID 24683617) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
PubChem CID24683617
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC Name(E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)s1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H15N3O3S/c22-13-17(21(25)23-14-15-5-2-1-3-6-15)12-19-9-10-20(28-19)16-7-4-8-18(11-16)24(26)27/h1-12H,14H2,(H,23,25)/b17-12+
InChIKeyPIJMIRUFHKVVTG-SFQUDFHCSA-N
XLogP4.55
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.55
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

(E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 24683612
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 24683642
N-benzyl-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 4073143
(E)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 78900484
(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6529815
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 124656977
(2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile
CID 9252278
(E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 9252394
(Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 6265911
2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9031578
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide (CID 24683617) is (E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide is N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)s1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is PIJMIRUFHKVVTG-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H15N3O3S/c22-13-17(21(25)23-14-15-5-2-1-3-6-15)12-19-9-10-20(28-19)16-7-4-8-18(11-16)24(26)27/h1-12H,14H2,(H,23,25)/b17-12+.
What are the key properties of (E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide?
(E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 389.44 g/mol, XLogP of 4.55, 6 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-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 24683617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).