(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylprop-2-enamide

C15H13NO3S — CID 784454

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13NO3S/c17-15(6-4-12-2-1-7-20-12)16-9-11-3-5-13-14(8-11)19-10-18-13/h1-8H,9-10H2,(H,16,17)/b6-4+
InChIKeyLZOINNHUGIGQHL-GQCTYLIASA-N
MW287.34 g/mol
LogP2.81
Rot. Bonds4

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 784454) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID784454
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13NO3S/c17-15(6-4-12-2-1-7-20-12)16-9-11-3-5-13-14(8-11)19-10-18-13/h1-8H,9-10H2,(H,16,17)/b6-4+
InChIKeyLZOINNHUGIGQHL-GQCTYLIASA-N
XLogP2.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
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)-N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylprop-2-enamide (CID 784454) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is LZOINNHUGIGQHL-GQCTYLIASA-N. The full InChI is InChI=1S/C15H13NO3S/c17-15(6-4-12-2-1-7-20-12)16-9-11-3-5-13-14(8-11)19-10-18-13/h1-8H,9-10H2,(H,16,17)/b6-4+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 287.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 784454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).