(E)-N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide

C13H9ClFNOS — CID 868646

IUPAC(E)-N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H9ClFNOS/c14-11-8-9(3-5-12(11)15)16-13(17)6-4-10-2-1-7-18-10/h1-8H,(H,16,17)/b6-4+
InChIKeyKOUWDNFJIPXXBB-GQCTYLIASA-N
MW281.74 g/mol
LogP4.19
Rot. Bonds3

About (E)-N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 868646) has the molecular formula C13H9ClFNOS and a molecular weight of 281.74 g/mol. Its IUPAC name is (E)-N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID868646
Molecular FormulaC13H9ClFNOS
Molecular Weight281.74 g/mol
Exact Mass281.01
IUPAC Name(E)-N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H9ClFNOS/c14-11-8-9(3-5-12(11)15)16-13(17)6-4-10-2-1-7-18-10/h1-8H,(H,16,17)/b6-4+
InChIKeyKOUWDNFJIPXXBB-GQCTYLIASA-N
XLogP4.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide (CID 868646) is (E)-N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is KOUWDNFJIPXXBB-GQCTYLIASA-N. The full InChI is InChI=1S/C13H9ClFNOS/c14-11-8-9(3-5-12(11)15)16-13(17)6-4-10-2-1-7-18-10/h1-8H,(H,16,17)/b6-4+.
What are the key properties of (E)-N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 281.74 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 868646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).