(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide

C23H27NO3S — CID 18207857

IUPAC(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide
SMILESC=CCOc1ccc(/C=C/C(=O)NCCSCc2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H27NO3S/c1-4-14-27-21-11-9-19(16-22(21)26-3)10-12-23(25)24-13-15-28-17-20-7-5-18(2)6-8-20/h4-12,16H,1,13-15,17H2,2-3H3,(H,24,25)/b12-10+
InChIKeyYEXQVWYKDAVKNX-ZRDIBKRKSA-N
MW397.54 g/mol
LogP4.63
Rot. Bonds11

About (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide

(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide (PubChem CID 18207857) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide
PubChem CID18207857
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide
SMILESC=CCOc1ccc(/C=C/C(=O)NCCSCc2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H27NO3S/c1-4-14-27-21-11-9-19(16-22(21)26-3)10-12-23(25)24-13-15-28-17-20-7-5-18(2)6-8-20/h4-12,16H,1,13-15,17H2,2-3H3,(H,24,25)/b12-10+
InChIKeyYEXQVWYKDAVKNX-ZRDIBKRKSA-N
XLogP4.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2884798
(E)-N-(2-hydroxyethyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 78783486
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 9391714
N-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 72688828
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 51181791
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685038
3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 28119
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 123868458
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
(E)-N-(3,5-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 9096622
(E)-N-(3-acetamidophenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26103193

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide (CID 18207857) is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide is C=CCOc1ccc(/C=C/C(=O)NCCSCc2ccc(C)cc2)cc1OC.
What is the InChIKey of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide?
The InChIKey is YEXQVWYKDAVKNX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-4-14-27-21-11-9-19(16-22(21)26-3)10-12-23(25)24-13-15-28-17-20-7-5-18(2)6-8-20/h4-12,16H,1,13-15,17H2,2-3H3,(H,24,25)/b12-10+.
What are the key properties of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide?
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide has a molecular weight of 397.54 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide is sourced from PubChem (CID 18207857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).