3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one

C14H11NO3S — CID 91896852

IUPAC3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one
SMILESO=C(C/C=N/c1ccc2c(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/h1-4,6-8H,5,9H2/b15-6+
InChIKeyHRTHWMNQOWWNHY-GIDUJCDVSA-N
MW273.31 g/mol
LogP3.45
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one

3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one (PubChem CID 91896852) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one
PubChem CID91896852
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one
SMILESO=C(C/C=N/c1ccc2c(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/h1-4,6-8H,5,9H2/b15-6+
InChIKeyHRTHWMNQOWWNHY-GIDUJCDVSA-N
XLogP3.45
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethylphenyl)imino-1-thiophen-2-ylpropan-1-one
CID 91896845
3-(3,4-difluorophenyl)imino-1-thiophen-2-ylpropan-1-one
CID 91896811
3-(4-fluoro-3-methylphenyl)imino-1-thiophen-2-ylpropan-1-one
CID 91896847
4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one
CID 62031244
3-(1,3-benzodioxol-5-ylamino)-1-thiophen-2-ylprop-2-en-1-one
CID 765323
3-propan-2-ylimino-1-thiophen-2-ylpropan-1-one
CID 91401022
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819427
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
CID 112989143
N-[(E)-1-thiophen-2-ylbutylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6072763
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662283
(4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883044
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 42455962

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one (CID 91896852) is 3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one is O=C(C/C=N/c1ccc2c(c1)OCO2)c1cccs1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one?
The InChIKey is HRTHWMNQOWWNHY-GIDUJCDVSA-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/h1-4,6-8H,5,9H2/b15-6+.
What are the key properties of 3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one?
3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one has a molecular weight of 273.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 91896852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).