(E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide

C21H25NO4S — CID 9194332

IUPAC(E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N(Cc2cccs2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C21H25NO4S/c1-24-17-8-9-20(25-2)16(13-17)7-10-21(23)22(14-18-5-3-11-26-18)15-19-6-4-12-27-19/h4,6-10,12-13,18H,3,5,11,14-15H2,1-2H3/b10-7+/t18-/m0/s1
InChIKeyAALZVUWAWSJVPX-HKMNZKMDSA-N
MW387.50 g/mol
LogP3.99
Rot. Bonds8

About (E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 9194332) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID9194332
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N(Cc2cccs2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C21H25NO4S/c1-24-17-8-9-20(25-2)16(13-17)7-10-21(23)22(14-18-5-3-11-26-18)15-19-6-4-12-27-19/h4,6-10,12-13,18H,3,5,11,14-15H2,1-2H3/b10-7+/t18-/m0/s1
InChIKeyAALZVUWAWSJVPX-HKMNZKMDSA-N
XLogP3.99
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.99
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-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 134047491
(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
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 55389053
(E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid
CID 60953299
3-(2,4-dimethoxyphenyl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide
CID 72688480
3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 103598167
(E)-N-[[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 26353993
1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)urea
CID 95581392
1-(3-methoxyphenyl)-5-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55556697
3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 28762030
N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 60717923
3-(tert-butylsulfamoyl)-4-methoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55389080

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 9194332) is (E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)N(Cc2cccs2)C[C@@H]2CCCO2)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is AALZVUWAWSJVPX-HKMNZKMDSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-24-17-8-9-20(25-2)16(13-17)7-10-21(23)22(14-18-5-3-11-26-18)15-19-6-4-12-27-19/h4,6-10,12-13,18H,3,5,11,14-15H2,1-2H3/b10-7+/t18-/m0/s1.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 387.50 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 9194332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).