3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide

C18H19NO3S — CID 67516260

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCCN(Cc1cccs1)C(=O)C=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19NO3S/c1-2-19(13-15-4-3-11-23-15)18(20)8-6-14-5-7-16-17(12-14)22-10-9-21-16/h3-8,11-12H,2,9-10,13H2,1H3
InChIKeyDRMQOAGQEPBLHW-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.58
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 67516260) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID67516260
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCCN(Cc1cccs1)C(=O)C=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19NO3S/c1-2-19(13-15-4-3-11-23-15)18(20)8-6-14-5-7-16-17(12-14)22-10-9-21-16/h3-8,11-12H,2,9-10,13H2,1H3
InChIKeyDRMQOAGQEPBLHW-UHFFFAOYSA-N
XLogP3.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.58
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 8850492
3-(2,3-dihydro-1H-inden-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 67516247
(E)-N-ethyl-3-(4-ethyl-3-hydroxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 122664040
(E)-3-(3,4-diethoxyphenyl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 55373046
N-ethyl-3-(furan-3-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 123311433
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
CID 86978444
(E)-3-(4-methylphenyl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide
CID 31837807
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 99997359
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 18224661
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-2-ylmethyl)prop-2-enamide
CID 67516457
N-ethyl-N-(thiophen-2-ylmethyl)hexa-2,4-dienamide
CID 78802720
(E)-N-ethyl-3-(5-iodofuran-2-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 134014371

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 67516260) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide is CCN(Cc1cccs1)C(=O)C=Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is DRMQOAGQEPBLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-2-19(13-15-4-3-11-23-15)18(20)8-6-14-5-7-16-17(12-14)22-10-9-21-16/h3-8,11-12H,2,9-10,13H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 329.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 67516260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).