(E)-N-butyl-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide

C18H17FN2OS — CID 46508133

IUPAC(E)-N-butyl-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H17FN2OS/c1-2-3-10-21-18(22)14(12-20)11-16-8-9-17(23-16)13-4-6-15(19)7-5-13/h4-9,11H,2-3,10H2,1H3,(H,21,22)/b14-11+
InChIKeyJZNQLKSPUGATLD-SDNWHVSQSA-N
MW328.41 g/mol
LogP4.38
Rot. Bonds6

About (E)-N-butyl-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide

(E)-N-butyl-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide (PubChem CID 46508133) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is (E)-N-butyl-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
PubChem CID46508133
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC Name(E)-N-butyl-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H17FN2OS/c1-2-3-10-21-18(22)14(12-20)11-16-8-9-17(23-16)13-4-6-15(19)7-5-13/h4-9,11H,2-3,10H2,1H3,(H,21,22)/b14-11+
InChIKeyJZNQLKSPUGATLD-SDNWHVSQSA-N
XLogP4.38
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-butyl-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide (CID 46508133) is (E)-N-butyl-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-butyl-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-butyl-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide is CCCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of (E)-N-butyl-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is JZNQLKSPUGATLD-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H17FN2OS/c1-2-3-10-21-18(22)14(12-20)11-16-8-9-17(23-16)13-4-6-15(19)7-5-13/h4-9,11H,2-3,10H2,1H3,(H,21,22)/b14-11+.
What are the key properties of (E)-N-butyl-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide?
(E)-N-butyl-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 328.41 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 46508133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).