(E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide

C16H23NO3S — CID 103867183

IUPAC(E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
SMILESCCOc1ccccc1/C=C/C(=O)NC(C)C(CO)SC
InChIInChI=1S/C16H23NO3S/c1-4-20-14-8-6-5-7-13(14)9-10-16(19)17-12(2)15(11-18)21-3/h5-10,12,15,18H,4,11H2,1-3H3,(H,17,19)/b10-9+
InChIKeyIJGMONJFRIDMRT-MDZDMXLPSA-N
MW309.43 g/mol
LogP2.33
Rot. Bonds8

About (E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide

(E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide (PubChem CID 103867183) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
PubChem CID103867183
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
SMILESCCOc1ccccc1/C=C/C(=O)NC(C)C(CO)SC
InChIInChI=1S/C16H23NO3S/c1-4-20-14-8-6-5-7-13(14)9-10-16(19)17-12(2)15(11-18)21-3/h5-10,12,15,18H,4,11H2,1-3H3,(H,17,19)/b10-9+
InChIKeyIJGMONJFRIDMRT-MDZDMXLPSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyphenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61247353
(E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
CID 103798984
methyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate
CID 78771685
(E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide
CID 103851116
3-(2-ethoxyphenyl)-N-ethylprop-2-enamide
CID 76872072
2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
CID 81084653
(E)-3-(2-ethoxyphenyl)-N-(2-ethylbutyl)prop-2-enamide
CID 115612707
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857424
(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 103867123
propan-2-yl 3-(2-ethoxyphenyl)prop-2-enoate
CID 77493840
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide
CID 103798851
(E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
CID 106156575

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide (CID 103867183) is (E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide is CCOc1ccccc1/C=C/C(=O)NC(C)C(CO)SC.
What is the InChIKey of (E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
The InChIKey is IJGMONJFRIDMRT-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-4-20-14-8-6-5-7-13(14)9-10-16(19)17-12(2)15(11-18)21-3/h5-10,12,15,18H,4,11H2,1-3H3,(H,17,19)/b10-9+.
What are the key properties of (E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
(E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide has a molecular weight of 309.43 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 103867183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).