(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide

C18H19NO4S — CID 51189616

IUPAC(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCc2cccs2)cc2c1OCCO2
InChIInChI=1S/C18H19NO4S/c1-21-15-11-13(12-16-18(15)23-9-8-22-16)4-5-17(20)19-7-6-14-3-2-10-24-14/h2-5,10-12H,6-9H2,1H3,(H,19,20)/b5-4+
InChIKeyRGLYMRLOCOMRAZ-SNAWJCMRSA-N
MW345.42 g/mol
LogP2.90
Rot. Bonds6

About (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide

(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide (PubChem CID 51189616) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
PubChem CID51189616
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCc2cccs2)cc2c1OCCO2
InChIInChI=1S/C18H19NO4S/c1-21-15-11-13(12-16-18(15)23-9-8-22-16)4-5-17(20)19-7-6-14-3-2-10-24-14/h2-5,10-12H,6-9H2,1H3,(H,19,20)/b5-4+
InChIKeyRGLYMRLOCOMRAZ-SNAWJCMRSA-N
XLogP2.90
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 43030249
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 43008208
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 51298671
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-thiophen-2-ylethanamine
CID 60657975
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
(2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8742874
N-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 78802016
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 33312057
(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55613509
2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid
CID 75402377
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-pyridin-3-ylprop-2-enamide
CID 30507129

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide (CID 51189616) is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCCc2cccs2)cc2c1OCCO2.
What is the InChIKey of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide?
The InChIKey is RGLYMRLOCOMRAZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-21-15-11-13(12-16-18(15)23-9-8-22-16)4-5-17(20)19-7-6-14-3-2-10-24-14/h2-5,10-12H,6-9H2,1H3,(H,19,20)/b5-4+.
What are the key properties of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide?
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide has a molecular weight of 345.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide is sourced from PubChem (CID 51189616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).