(E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one

C14H8Br2O3S — CID 19568997

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)c(Br)s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H8Br2O3S/c15-10-6-9(20-14(10)16)2-3-11(17)8-1-4-12-13(5-8)19-7-18-12/h1-6H,7H2/b3-2+
InChIKeyHGUHLVMIMFYXPR-NSCUHMNNSA-N
MW416.09 g/mol
LogP4.90
Rot. Bonds3

About (E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one (PubChem CID 19568997) has the molecular formula C14H8Br2O3S and a molecular weight of 416.09 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
PubChem CID19568997
Molecular FormulaC14H8Br2O3S
Molecular Weight416.09 g/mol
Exact Mass413.86
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)c(Br)s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H8Br2O3S/c15-10-6-9(20-14(10)16)2-3-11(17)8-1-4-12-13(5-8)19-7-18-12/h1-6H,7H2/b3-2+
InChIKeyHGUHLVMIMFYXPR-NSCUHMNNSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.09
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775869
(E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557336
(E)-1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylprop-2-en-1-one
CID 122378248
(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one
CID 11149313
4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile
CID 5378026
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 75364917
(E)-1-(1,3-benzodioxol-5-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 7947683
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one (CID 19568997) is (E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one is O=C(/C=C/c1cc(Br)c(Br)s1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one?
The InChIKey is HGUHLVMIMFYXPR-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H8Br2O3S/c15-10-6-9(20-14(10)16)2-3-11(17)8-1-4-12-13(5-8)19-7-18-12/h1-6H,7H2/b3-2+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one has a molecular weight of 416.09 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19568997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).