3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide

C20H23NO3S — CID 46474946

IUPAC3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NCCSc2ccc(C)cc2)cc1OC
InChIInChI=1S/C20H23NO3S/c1-4-12-24-18-10-7-16(14-19(18)23-3)20(22)21-11-13-25-17-8-5-15(2)6-9-17/h4-10,14H,1,11-13H2,2-3H3,(H,21,22)
InChIKeyPLVWFTDNINLZGX-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.09
Rot. Bonds9

About 3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide

3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide (PubChem CID 46474946) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound Name3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide
PubChem CID46474946
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NCCSc2ccc(C)cc2)cc1OC
InChIInChI=1S/C20H23NO3S/c1-4-12-24-18-10-7-16(14-19(18)23-3)20(22)21-11-13-25-17-8-5-15(2)6-9-17/h4-10,14H,1,11-13H2,2-3H3,(H,21,22)
InChIKeyPLVWFTDNINLZGX-UHFFFAOYSA-N
XLogP4.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.09
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'}

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Related Compounds

3-methoxy-4-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 46466206
3-methoxy-N-(4-methylphenyl)-4-prop-2-enoxybenzamide
CID 27284512
3-methoxy-N-[2-(methylamino)ethyl]-4-prop-2-enoxybenzamide;hydrochloride
CID 119503473
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 24551293
4-(2-amino-2-oxoethoxy)-3-methoxy-N-(2-phenylsulfanylethyl)benzamide
CID 8529507
3-methoxy-N-(3-phenylpropyl)-4-prop-2-enoxybenzamide
CID 27647355
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 2972175
3-methoxy-N-(1-methoxypropan-2-yl)-4-prop-2-enoxybenzamide
CID 18161158
3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249472
3-fluoro-4-methoxy-N-(2-phenylsulfanylethyl)benzamide
CID 9483134
3-methoxy-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-prop-2-enoxybenzamide
CID 55575895
2-(2,5-dimethoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 78811294

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide?
The IUPAC name of 3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide (CID 46474946) is 3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide.
What is the SMILES notation for 3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide?
The canonical SMILES for 3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)NCCSc2ccc(C)cc2)cc1OC.
What is the InChIKey of 3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide?
The InChIKey is PLVWFTDNINLZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-4-12-24-18-10-7-16(14-19(18)23-3)20(22)21-11-13-25-17-8-5-15(2)6-9-17/h4-10,14H,1,11-13H2,2-3H3,(H,21,22).
What are the key properties of 3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide?
3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide has a molecular weight of 357.48 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-(4-methylphenyl)sulfanylethyl]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 46474946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).