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

C21H19NO4S — CID 8850492

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)N(Cc1ccco1)Cc1cccs1
InChIInChI=1S/C21H19NO4S/c23-21(8-6-16-5-7-19-20(13-16)26-11-10-25-19)22(14-17-3-1-9-24-17)15-18-4-2-12-27-18/h1-9,12-13H,10-11,14-15H2/b8-6+
InChIKeyIQVFCMGVDQTVLI-SOFGYWHQSA-N
MW381.45 g/mol
LogP4.35
Rot. Bonds6

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

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 8850492) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID8850492
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)N(Cc1ccco1)Cc1cccs1
InChIInChI=1S/C21H19NO4S/c23-21(8-6-16-5-7-19-20(13-16)26-11-10-25-19)22(14-17-3-1-9-24-17)15-18-4-2-12-27-18/h1-9,12-13H,10-11,14-15H2/b8-6+
InChIKeyIQVFCMGVDQTVLI-SOFGYWHQSA-N
XLogP4.35
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 67516260
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-2-ylmethyl)prop-2-enamide
CID 67516457
(E)-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 134059271
(Z)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)but-2-enamide
CID 71627874
(E)-3-(6-chloro-2H-chromen-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 134015443
(E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 31833911
(E)-N-(furan-2-ylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 16617006
(E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide
CID 71801511
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 18224661
2,2,2-trifluoro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 63374843
(E)-3-(4-methylphenyl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide
CID 31837807
N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 60938375

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 8850492) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCCO2)N(Cc1ccco1)Cc1cccs1.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is IQVFCMGVDQTVLI-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H19NO4S/c23-21(8-6-16-5-7-19-20(13-16)26-11-10-25-19)22(14-17-3-1-9-24-17)15-18-4-2-12-27-18/h1-9,12-13H,10-11,14-15H2/b8-6+.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 381.45 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 8850492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).