(E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide

C20H23NO2S — CID 10065921

IUPAC(E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide
SMILESCc1ccc(Sc2ccccc2/C=C/C(=O)NCCCCO)cc1
InChIInChI=1S/C20H23NO2S/c1-16-8-11-18(12-9-16)24-19-7-3-2-6-17(19)10-13-20(23)21-14-4-5-15-22/h2-3,6-13,22H,4-5,14-15H2,1H3,(H,21,23)/b13-10+
InChIKeyNCDREOBLJUDURC-JLHYYAGUSA-N
MW341.48 g/mol
LogP4.05
Rot. Bonds8

About (E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide

(E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide (PubChem CID 10065921) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is (E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide
PubChem CID10065921
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name(E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide
SMILESCc1ccc(Sc2ccccc2/C=C/C(=O)NCCCCO)cc1
InChIInChI=1S/C20H23NO2S/c1-16-8-11-18(12-9-16)24-19-7-3-2-6-17(19)10-13-20(23)21-14-4-5-15-22/h2-3,6-13,22H,4-5,14-15H2,1H3,(H,21,23)/b13-10+
InChIKeyNCDREOBLJUDURC-JLHYYAGUSA-N
XLogP4.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide (CID 10065921) is (E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide is Cc1ccc(Sc2ccccc2/C=C/C(=O)NCCCCO)cc1.
What is the InChIKey of (E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide?
The InChIKey is NCDREOBLJUDURC-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-16-8-11-18(12-9-16)24-19-7-3-2-6-17(19)10-13-20(23)21-14-4-5-15-22/h2-3,6-13,22H,4-5,14-15H2,1H3,(H,21,23)/b13-10+.
What are the key properties of (E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide?
(E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide has a molecular weight of 341.48 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 10065921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).