(E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide

C18H17N3O3S — CID 52683235

IUPAC(E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C/c2csc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N3O3S/c1-2-3-4-13-5-7-16(8-6-13)20-18(22)15(11-19)9-14-10-17(21(23)24)25-12-14/h5-10,12H,2-4H2,1H3,(H,20,22)/b15-9+
InChIKeyKXYJTLJGKIFFTG-OQLLNIDSSA-N
MW355.42 g/mol
LogP4.54
Rot. Bonds7

About (E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide

(E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide (PubChem CID 52683235) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is (E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
PubChem CID52683235
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name(E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C/c2csc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N3O3S/c1-2-3-4-13-5-7-16(8-6-13)20-18(22)15(11-19)9-14-10-17(21(23)24)25-12-14/h5-10,12H,2-4H2,1H3,(H,20,22)/b15-9+
InChIKeyKXYJTLJGKIFFTG-OQLLNIDSSA-N
XLogP4.54
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.54
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)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 78900484
4-[3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]-N-methylbenzamide
CID 76860112
(E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 60512230
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
(Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 2493791
N-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 4304434
(E)-N-(4-butylphenyl)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 7967255
(Z)-3-anilino-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828138
(E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 94192069
(E)-2-cyano-3-[4-(dimethylamino)-3-nitrophenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 8015185

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide (CID 52683235) is (E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide is CCCCc1ccc(NC(=O)/C(C#N)=C/c2csc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide?
The InChIKey is KXYJTLJGKIFFTG-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-2-3-4-13-5-7-16(8-6-13)20-18(22)15(11-19)9-14-10-17(21(23)24)25-12-14/h5-10,12H,2-4H2,1H3,(H,20,22)/b15-9+.
What are the key properties of (E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide?
(E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide has a molecular weight of 355.42 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide is sourced from PubChem (CID 52683235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).