(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide

C18H19ClN2O2S — CID 2526375

IUPAC(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1cccs1
InChIInChI=1S/C18H19ClN2O2S/c1-2-21(18(23)10-9-16-4-3-11-24-16)13-17(22)20-12-14-5-7-15(19)8-6-14/h3-11H,2,12-13H2,1H3,(H,20,22)/b10-9+
InChIKeyOYKHHQAWSUMKQN-MDZDMXLPSA-N
MW362.88 g/mol
LogP3.58
Rot. Bonds7

About (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide

(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide (PubChem CID 2526375) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide
PubChem CID2526375
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Name(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1cccs1
InChIInChI=1S/C18H19ClN2O2S/c1-2-21(18(23)10-9-16-4-3-11-24-16)13-17(22)20-12-14-5-7-15(19)8-6-14/h3-11H,2,12-13H2,1H3,(H,20,22)/b10-9+
InChIKeyOYKHHQAWSUMKQN-MDZDMXLPSA-N
XLogP3.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide (CID 2526375) is (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide is CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide?
The InChIKey is OYKHHQAWSUMKQN-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c1-2-21(18(23)10-9-16-4-3-11-24-16)13-17(22)20-12-14-5-7-15(19)8-6-14/h3-11H,2,12-13H2,1H3,(H,20,22)/b10-9+.
What are the key properties of (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide?
(E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide has a molecular weight of 362.88 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 2526375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).