(E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide

C17H16BrNO3S — CID 55329737

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide
SMILESCN(CC1COc2ccccc2O1)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C17H16BrNO3S/c1-19(17(20)9-7-13-6-8-16(18)23-13)10-12-11-21-14-4-2-3-5-15(14)22-12/h2-9,12H,10-11H2,1H3/b9-7+
InChIKeyWNUBEHVHOBAABP-VQHVLOKHSA-N
MW394.29 g/mol
LogP3.82
Rot. Bonds4

About (E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide (PubChem CID 55329737) has the molecular formula C17H16BrNO3S and a molecular weight of 394.29 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide
PubChem CID55329737
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide
SMILESCN(CC1COc2ccccc2O1)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C17H16BrNO3S/c1-19(17(20)9-7-13-6-8-16(18)23-13)10-12-11-21-14-4-2-3-5-15(14)22-12/h2-9,12H,10-11H2,1H3/b9-7+
InChIKeyWNUBEHVHOBAABP-VQHVLOKHSA-N
XLogP3.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide
CID 6224199
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide
CID 17412112
4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide
CID 51716440
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide
CID 30549045
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea
CID 51118050
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 64679217
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 94081997
(E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide
CID 115759827
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-thiophen-3-ylacetamide
CID 51144825
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide
CID 94028349
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylfuran-2-carboxamide
CID 31984678

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide (CID 55329737) is (E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide is CN(CC1COc2ccccc2O1)C(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide?
The InChIKey is WNUBEHVHOBAABP-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c1-19(17(20)9-7-13-6-8-16(18)23-13)10-12-11-21-14-4-2-3-5-15(14)22-12/h2-9,12H,10-11H2,1H3/b9-7+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide has a molecular weight of 394.29 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide is sourced from PubChem (CID 55329737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).