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

C14H11NO3S — CID 765323

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=CNc1ccc2c(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
InChIKeyXUZKALFVNNMUEJ-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.29
Rot. Bonds4

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

3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 765323) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID765323
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=CNc1ccc2c(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
InChIKeyXUZKALFVNNMUEJ-UHFFFAOYSA-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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Related Compounds

N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
CID 112989143
(E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2205267
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 126068137
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 882611
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 51045627
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-2-thiophen-2-ylacetamide
CID 94297417
(E)-3-(4-ethoxyanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210604
methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 765255
N-(1,3-benzodioxol-5-yl)thiophene-2-sulfonamide
CID 651313
1-(1,3-benzodioxol-5-yl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea
CID 121131938
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 6515277
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one
CID 51045642

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one (CID 765323) is 3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one is O=C(C=CNc1ccc2c(c1)OCO2)c1cccs1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is XUZKALFVNNMUEJ-UHFFFAOYSA-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.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one?
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 3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 765323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).