(E)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C21H26N2O5S — CID 6217808

IUPAC(E)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H26N2O5S/c1-5-23(14-19(24)22-13-16-7-6-10-29-16)20(25)9-8-15-11-17(26-2)21(28-4)18(12-15)27-3/h6-12H,5,13-14H2,1-4H3,(H,22,24)/b9-8+
InChIKeySKJTVAMSYSVFSX-CMDGGOBGSA-N
MW418.52 g/mol
LogP2.95
Rot. Bonds10

About (E)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 6217808) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (E)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID6217808
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(E)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H26N2O5S/c1-5-23(14-19(24)22-13-16-7-6-10-29-16)20(25)9-8-15-11-17(26-2)21(28-4)18(12-15)27-3/h6-12H,5,13-14H2,1-4H3,(H,22,24)/b9-8+
InChIKeySKJTVAMSYSVFSX-CMDGGOBGSA-N
XLogP2.95
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 6217808) is (E)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (E)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is SKJTVAMSYSVFSX-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-5-23(14-19(24)22-13-16-7-6-10-29-16)20(25)9-8-15-11-17(26-2)21(28-4)18(12-15)27-3/h6-12H,5,13-14H2,1-4H3,(H,22,24)/b9-8+.
What are the key properties of (E)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 418.52 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6217808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).