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

C20H23NO3S — CID 10247765

IUPAC(E)-N-(4-hydroxybutyl)-3-[2-(4-methoxyphenyl)sulfanylphenyl]prop-2-enamide
SMILESCOc1ccc(Sc2ccccc2/C=C/C(=O)NCCCCO)cc1
InChIInChI=1S/C20H23NO3S/c1-24-17-9-11-18(12-10-17)25-19-7-3-2-6-16(19)8-13-20(23)21-14-4-5-15-22/h2-3,6-13,22H,4-5,14-15H2,1H3,(H,21,23)/b13-8+
InChIKeyBKBLPYQBOSQPIT-MDWZMJQESA-N
MW357.48 g/mol
LogP3.75
Rot. Bonds9

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

(E)-N-(4-hydroxybutyl)-3-[2-(4-methoxyphenyl)sulfanylphenyl]prop-2-enamide (PubChem CID 10247765) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (E)-N-(4-hydroxybutyl)-3-[2-(4-methoxyphenyl)sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-hydroxybutyl)-3-[2-(4-methoxyphenyl)sulfanylphenyl]prop-2-enamide
PubChem CID10247765
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name(E)-N-(4-hydroxybutyl)-3-[2-(4-methoxyphenyl)sulfanylphenyl]prop-2-enamide
SMILESCOc1ccc(Sc2ccccc2/C=C/C(=O)NCCCCO)cc1
InChIInChI=1S/C20H23NO3S/c1-24-17-9-11-18(12-10-17)25-19-7-3-2-6-16(19)8-13-20(23)21-14-4-5-15-22/h2-3,6-13,22H,4-5,14-15H2,1H3,(H,21,23)/b13-8+
InChIKeyBKBLPYQBOSQPIT-MDWZMJQESA-N
XLogP3.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(E)-N-(4-hydroxybutyl)-3-[2-(4-methylphenyl)sulfanylphenyl]prop-2-enamide
CID 10065921
(E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 11463977
3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 68984516
(E)-3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 768479
N-heptyl-3-(2-methoxyphenyl)prop-2-enamide
CID 3506378
N-(5-hydroxypentyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 107318867
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
CID 107319129
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-hydroxypentyl)prop-2-enamide
CID 107318684
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
methyl 6-(3-naphthalen-1-ylprop-2-enoylamino)hexanoate
CID 66958409
(E)-3-(2,4-dimethoxyphenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 37315728

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-hydroxybutyl)-3-[2-(4-methoxyphenyl)sulfanylphenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-hydroxybutyl)-3-[2-(4-methoxyphenyl)sulfanylphenyl]prop-2-enamide (CID 10247765) is (E)-N-(4-hydroxybutyl)-3-[2-(4-methoxyphenyl)sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-hydroxybutyl)-3-[2-(4-methoxyphenyl)sulfanylphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-hydroxybutyl)-3-[2-(4-methoxyphenyl)sulfanylphenyl]prop-2-enamide is COc1ccc(Sc2ccccc2/C=C/C(=O)NCCCCO)cc1.
What is the InChIKey of (E)-N-(4-hydroxybutyl)-3-[2-(4-methoxyphenyl)sulfanylphenyl]prop-2-enamide?
The InChIKey is BKBLPYQBOSQPIT-MDWZMJQESA-N. The full InChI is InChI=1S/C20H23NO3S/c1-24-17-9-11-18(12-10-17)25-19-7-3-2-6-16(19)8-13-20(23)21-14-4-5-15-22/h2-3,6-13,22H,4-5,14-15H2,1H3,(H,21,23)/b13-8+.
What are the key properties of (E)-N-(4-hydroxybutyl)-3-[2-(4-methoxyphenyl)sulfanylphenyl]prop-2-enamide?
(E)-N-(4-hydroxybutyl)-3-[2-(4-methoxyphenyl)sulfanylphenyl]prop-2-enamide has a molecular weight of 357.48 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-hydroxybutyl)-3-[2-(4-methoxyphenyl)sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 10247765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).