(E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide

C19H21NO2S — CID 2274721

IUPAC(E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCSc2ccc(C)cc2)cc1
InChIInChI=1S/C19H21NO2S/c1-15-3-10-18(11-4-15)23-14-13-20-19(21)12-7-16-5-8-17(22-2)9-6-16/h3-12H,13-14H2,1-2H3,(H,20,21)/b12-7+
InChIKeySXFTWAVWVICPOC-KPKJPENVSA-N
MW327.45 g/mol
LogP3.93
Rot. Bonds7

About (E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide (PubChem CID 2274721) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
PubChem CID2274721
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCSc2ccc(C)cc2)cc1
InChIInChI=1S/C19H21NO2S/c1-15-3-10-18(11-4-15)23-14-13-20-19(21)12-7-16-5-8-17(22-2)9-6-16/h3-12H,13-14H2,1-2H3,(H,20,21)/b12-7+
InChIKeySXFTWAVWVICPOC-KPKJPENVSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
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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Related Compounds

3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55616514
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079
(E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24611069
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
CID 165340759
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 30400150
S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 797266
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
(E)-3-(4-methoxyphenyl)-N-[3-(3-methylphenoxy)propyl]prop-2-enamide
CID 27039844

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide (CID 2274721) is (E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCSc2ccc(C)cc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide?
The InChIKey is SXFTWAVWVICPOC-KPKJPENVSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-15-3-10-18(11-4-15)23-14-13-20-19(21)12-7-16-5-8-17(22-2)9-6-16/h3-12H,13-14H2,1-2H3,(H,20,21)/b12-7+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide has a molecular weight of 327.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide is sourced from PubChem (CID 2274721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).