(Z)-3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one

C14H11NO3S — CID 5345697

IUPAC(Z)-3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C\Nc1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C14H11NO3S/c16-11(14-2-1-7-19-14)5-6-15-10-3-4-12-13(8-10)18-9-17-12/h1-8,15H,9H2/b6-5-
InChIKeyXUZKALFVNNMUEJ-WAYWQWQTSA-N
MW273.31 g/mol
LogP3.29
Rot. Bonds4

About (Z)-3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one

(Z)-3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 5345697) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID5345697
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name(Z)-3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C\Nc1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C14H11NO3S/c16-11(14-2-1-7-19-14)5-6-15-10-3-4-12-13(8-10)18-9-17-12/h1-8,15H,9H2/b6-5-
InChIKeyXUZKALFVNNMUEJ-WAYWQWQTSA-N
XLogP3.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.29
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 (Z)-3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one (CID 5345697) is (Z)-3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C\Nc1ccc2c(c1)OCO2)c1cccs1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is XUZKALFVNNMUEJ-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H11NO3S/c16-11(14-2-1-7-19-14)5-6-15-10-3-4-12-13(8-10)18-9-17-12/h1-8,15H,9H2/b6-5-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one?
(Z)-3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 273.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 5345697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).