(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide

C17H17NO3S — CID 32920052

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCCN(Cc1cccs1)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO3S/c1-2-18(11-14-4-3-9-22-14)17(19)8-6-13-5-7-15-16(10-13)21-12-20-15/h3-10H,2,11-12H2,1H3/b8-6+
InChIKeyUCZGPUPVTDJLHC-SOFGYWHQSA-N
MW315.39 g/mol
LogP3.54
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 32920052) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID32920052
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCCN(Cc1cccs1)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO3S/c1-2-18(11-14-4-3-9-22-14)17(19)8-6-13-5-7-15-16(10-13)21-12-20-15/h3-10H,2,11-12H2,1H3/b8-6+
InChIKeyUCZGPUPVTDJLHC-SOFGYWHQSA-N
XLogP3.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 32920052) is (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide is CCN(Cc1cccs1)C(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is UCZGPUPVTDJLHC-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-2-18(11-14-4-3-9-22-14)17(19)8-6-13-5-7-15-16(10-13)21-12-20-15/h3-10H,2,11-12H2,1H3/b8-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 315.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 32920052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).