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

C16H23NO3S — CID 103798984

IUPAC(E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(C)C(CO)SC)cc1
InChIInChI=1S/C16H23NO3S/c1-4-20-14-8-5-13(6-9-14)7-10-16(19)17-12(2)15(11-18)21-3/h5-10,12,15,18H,4,11H2,1-3H3,(H,17,19)/b10-7+
InChIKeyAXJJUOXKFMMPKC-JXMROGBWSA-N
MW309.43 g/mol
LogP2.33
Rot. Bonds8

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

(E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide (PubChem CID 103798984) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
PubChem CID103798984
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(C)C(CO)SC)cc1
InChIInChI=1S/C16H23NO3S/c1-4-20-14-8-5-13(6-9-14)7-10-16(19)17-12(2)15(11-18)21-3/h5-10,12,15,18H,4,11H2,1-3H3,(H,17,19)/b10-7+
InChIKeyAXJJUOXKFMMPKC-JXMROGBWSA-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-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252983
(E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
CID 103867183
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750638
(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 103867123
methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104965044
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752123
(E)-N-(1-aminobutan-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 82354337
(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]prop-2-enamide
CID 30384346
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953514

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide (CID 103798984) is (E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)NC(C)C(CO)SC)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
The InChIKey is AXJJUOXKFMMPKC-JXMROGBWSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-4-20-14-8-5-13(6-9-14)7-10-16(19)17-12(2)15(11-18)21-3/h5-10,12,15,18H,4,11H2,1-3H3,(H,17,19)/b10-7+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide?
(E)-3-(4-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-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 103798984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).