(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide

C20H23NO3S — CID 26619354

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)Cc2ccc(SC)cc2)cc1OC
InChIInChI=1S/C20H23NO3S/c1-21(14-16-5-9-17(25-4)10-6-16)20(22)12-8-15-7-11-18(23-2)19(13-15)24-3/h5-13H,14H2,1-4H3/b12-8+
InChIKeyJROOFHJLDAOHII-XYOKQWHBSA-N
MW357.48 g/mol
LogP4.10
Rot. Bonds7

About (E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide (PubChem CID 26619354) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
PubChem CID26619354
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)Cc2ccc(SC)cc2)cc1OC
InChIInChI=1S/C20H23NO3S/c1-21(14-16-5-9-17(25-4)10-6-16)20(22)12-8-15-7-11-18(23-2)19(13-15)24-3/h5-13H,14H2,1-4H3/b12-8+
InChIKeyJROOFHJLDAOHII-XYOKQWHBSA-N
XLogP4.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.10
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

3-(4-ethoxy-3-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 76856794
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 30807995
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 78770386
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 14237547
N-benzyl-3-(4-ethoxy-3-methoxyphenyl)-N-methylprop-2-enamide
CID 719551
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide
CID 34743820
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31842838
N-benzyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 78774345
4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966743
(E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 26619338
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide (CID 26619354) is (E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)N(C)Cc2ccc(SC)cc2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide?
The InChIKey is JROOFHJLDAOHII-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-21(14-16-5-9-17(25-4)10-6-16)20(22)12-8-15-7-11-18(23-2)19(13-15)24-3/h5-13H,14H2,1-4H3/b12-8+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide has a molecular weight of 357.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 26619354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).