(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide

C17H17NO3S — CID 6224199

IUPAC(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide
SMILESCN(CC1COc2ccccc2O1)C(=O)/C=C/c1cccs1
InChIInChI=1S/C17H17NO3S/c1-18(17(19)9-8-14-5-4-10-22-14)11-13-12-20-15-6-2-3-7-16(15)21-13/h2-10,13H,11-12H2,1H3/b9-8+
InChIKeyMPDVMPWJISMSFO-CMDGGOBGSA-N
MW315.39 g/mol
LogP3.06
Rot. Bonds4

About (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide

(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide (PubChem CID 6224199) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide
PubChem CID6224199
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide
SMILESCN(CC1COc2ccccc2O1)C(=O)/C=C/c1cccs1
InChIInChI=1S/C17H17NO3S/c1-18(17(19)9-8-14-5-4-10-22-14)11-13-12-20-15-6-2-3-7-16(15)21-13/h2-10,13H,11-12H2,1H3/b9-8+
InChIKeyMPDVMPWJISMSFO-CMDGGOBGSA-N
XLogP3.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.06
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)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide
CID 55329737
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide
CID 17412112
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55605579
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-thiophen-2-ylbutanamide
CID 9465275
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)-N-methyl-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 42937713
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
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-pyrazol-1-ylacetamide
CID 94017188
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide
CID 94028349
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 31985102

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide (CID 6224199) is (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide is CN(CC1COc2ccccc2O1)C(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide?
The InChIKey is MPDVMPWJISMSFO-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-18(17(19)9-8-14-5-4-10-22-14)11-13-12-20-15-6-2-3-7-16(15)21-13/h2-10,13H,11-12H2,1H3/b9-8+.
What are the key properties of (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide?
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide has a molecular weight of 315.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 6224199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).