(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

C24H29NO4S — CID 55391193

IUPAC(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C/C(=O)N(Cc1cccs1)CC1CCCO1)OC(C)C2
InChIInChI=1S/C24H29NO4S/c1-3-27-22-14-19-12-17(2)29-23(19)13-18(22)8-9-24(26)25(15-20-6-4-10-28-20)16-21-7-5-11-30-21/h5,7-9,11,13-14,17,20H,3-4,6,10,12,15-16H2,1-2H3/b9-8+
InChIKeyXYHCOLZMMZKEPH-CMDGGOBGSA-N
MW427.57 g/mol
LogP4.69
Rot. Bonds8

About (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 55391193) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID55391193
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C/C(=O)N(Cc1cccs1)CC1CCCO1)OC(C)C2
InChIInChI=1S/C24H29NO4S/c1-3-27-22-14-19-12-17(2)29-23(19)13-18(22)8-9-24(26)25(15-20-6-4-10-28-20)16-21-7-5-11-30-21/h5,7-9,11,13-14,17,20H,3-4,6,10,12,15-16H2,1-2H3/b9-8+
InChIKeyXYHCOLZMMZKEPH-CMDGGOBGSA-N
XLogP4.69
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.69
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

(E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 9194332
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224
(E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid
CID 60953299
N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 60717923
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 55389053
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)urea
CID 95581392
2-(3-methylphenoxy)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 55438272
(E)-1-(1,3-benzodioxol-5-yl)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-en-1-one
CID 7515271
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 134062588
(E)-N-(4-acetylphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999458
N-(oxolan-2-ylmethyl)-2-(propylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 60687494

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 55391193) is (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is CCOc1cc2c(cc1/C=C/C(=O)N(Cc1cccs1)CC1CCCO1)OC(C)C2.
What is the InChIKey of (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is XYHCOLZMMZKEPH-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-3-27-22-14-19-12-17(2)29-23(19)13-18(22)8-9-24(26)25(15-20-6-4-10-28-20)16-21-7-5-11-30-21/h5,7-9,11,13-14,17,20H,3-4,6,10,12,15-16H2,1-2H3/b9-8+.
What are the key properties of (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 427.57 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 55391193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).