(E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide

C20H24N2O4S — CID 6212022

IUPAC(E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide
SMILESCCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cc(OC)ccc1OC
InChIInChI=1S/C20H24N2O4S/c1-4-22(14-19(23)21-13-17-6-5-11-27-17)20(24)10-7-15-12-16(25-2)8-9-18(15)26-3/h5-12H,4,13-14H2,1-3H3,(H,21,23)/b10-7+
InChIKeyLRRFLQWAGGWQGR-JXMROGBWSA-N
MW388.49 g/mol
LogP2.94
Rot. Bonds9

About (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide

(E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide (PubChem CID 6212022) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide
PubChem CID6212022
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide
SMILESCCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cc(OC)ccc1OC
InChIInChI=1S/C20H24N2O4S/c1-4-22(14-19(23)21-13-17-6-5-11-27-17)20(24)10-7-15-12-16(25-2)8-9-18(15)26-3/h5-12H,4,13-14H2,1-3H3,(H,21,23)/b10-7+
InChIKeyLRRFLQWAGGWQGR-JXMROGBWSA-N
XLogP2.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide (CID 6212022) is (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide is CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cc(OC)ccc1OC.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide?
The InChIKey is LRRFLQWAGGWQGR-JXMROGBWSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-4-22(14-19(23)21-13-17-6-5-11-27-17)20(24)10-7-15-12-16(25-2)8-9-18(15)26-3/h5-12H,4,13-14H2,1-3H3,(H,21,23)/b10-7+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide?
(E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide has a molecular weight of 388.49 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 6212022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).