(E)-N-methoxy-N-methyl-3-[3-(4-methylsulfanylphenyl)phenyl]prop-2-enamide

C18H19NO2S — CID 118431943

IUPAC(E)-N-methoxy-N-methyl-3-[3-(4-methylsulfanylphenyl)phenyl]prop-2-enamide
SMILESCON(C)C(=O)/C=C/c1cccc(-c2ccc(SC)cc2)c1
InChIInChI=1S/C18H19NO2S/c1-19(21-2)18(20)12-7-14-5-4-6-16(13-14)15-8-10-17(22-3)11-9-15/h4-13H,1-3H3/b12-7+
InChIKeyFRRWYSNRGGHCHZ-KPKJPENVSA-N
MW313.42 g/mol
LogP4.11
Rot. Bonds5

About (E)-N-methoxy-N-methyl-3-[3-(4-methylsulfanylphenyl)phenyl]prop-2-enamide

(E)-N-methoxy-N-methyl-3-[3-(4-methylsulfanylphenyl)phenyl]prop-2-enamide (PubChem CID 118431943) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is (E)-N-methoxy-N-methyl-3-[3-(4-methylsulfanylphenyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methoxy-N-methyl-3-[3-(4-methylsulfanylphenyl)phenyl]prop-2-enamide
PubChem CID118431943
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name(E)-N-methoxy-N-methyl-3-[3-(4-methylsulfanylphenyl)phenyl]prop-2-enamide
SMILESCON(C)C(=O)/C=C/c1cccc(-c2ccc(SC)cc2)c1
InChIInChI=1S/C18H19NO2S/c1-19(21-2)18(20)12-7-14-5-4-6-16(13-14)15-8-10-17(22-3)11-9-15/h4-13H,1-3H3/b12-7+
InChIKeyFRRWYSNRGGHCHZ-KPKJPENVSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-N-methyl-3-[4-(3-methylsulfanylphenyl)phenyl]prop-2-enamide
CID 131735932
(Z)-3-(3-fluorophenyl)-N-methoxy-N-methylprop-2-enamide
CID 97305733
3-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]benzamide
CID 10609722
(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124
3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828159
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
(E)-N-methoxy-N-methyl-3-(3,4,5-trifluorophenyl)prop-2-enamide
CID 75480899
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 26619354
3-(3-methylsulfanylphenyl)prop-2-enamide
CID 169481437
(Z)-3-[3-(4-acetylphenyl)phenyl]prop-2-enamide
CID 170877551
3-(3-iodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828368
3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 630577

Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-N-methyl-3-[3-(4-methylsulfanylphenyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-methoxy-N-methyl-3-[3-(4-methylsulfanylphenyl)phenyl]prop-2-enamide (CID 118431943) is (E)-N-methoxy-N-methyl-3-[3-(4-methylsulfanylphenyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methoxy-N-methyl-3-[3-(4-methylsulfanylphenyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-methoxy-N-methyl-3-[3-(4-methylsulfanylphenyl)phenyl]prop-2-enamide is CON(C)C(=O)/C=C/c1cccc(-c2ccc(SC)cc2)c1.
What is the InChIKey of (E)-N-methoxy-N-methyl-3-[3-(4-methylsulfanylphenyl)phenyl]prop-2-enamide?
The InChIKey is FRRWYSNRGGHCHZ-KPKJPENVSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-19(21-2)18(20)12-7-14-5-4-6-16(13-14)15-8-10-17(22-3)11-9-15/h4-13H,1-3H3/b12-7+.
What are the key properties of (E)-N-methoxy-N-methyl-3-[3-(4-methylsulfanylphenyl)phenyl]prop-2-enamide?
(E)-N-methoxy-N-methyl-3-[3-(4-methylsulfanylphenyl)phenyl]prop-2-enamide has a molecular weight of 313.42 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-N-methyl-3-[3-(4-methylsulfanylphenyl)phenyl]prop-2-enamide is sourced from PubChem (CID 118431943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).