(E)-3-(2-methoxyphenyl)-N-[methyl(phenylsulfanyl)carbamoyl]prop-2-enamide

C18H18N2O3S — CID 22306522

IUPAC(E)-3-(2-methoxyphenyl)-N-[methyl(phenylsulfanyl)carbamoyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=O)N(C)Sc1ccccc1
InChIInChI=1S/C18H18N2O3S/c1-20(24-15-9-4-3-5-10-15)18(22)19-17(21)13-12-14-8-6-7-11-16(14)23-2/h3-13H,1-2H3,(H,19,21,22)/b13-12+
InChIKeyIFFMZNFWISJSLB-OUKQBFOZSA-N
MW342.42 g/mol
LogP3.58
Rot. Bonds5

About (E)-3-(2-methoxyphenyl)-N-[methyl(phenylsulfanyl)carbamoyl]prop-2-enamide

(E)-3-(2-methoxyphenyl)-N-[methyl(phenylsulfanyl)carbamoyl]prop-2-enamide (PubChem CID 22306522) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-[methyl(phenylsulfanyl)carbamoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-N-[methyl(phenylsulfanyl)carbamoyl]prop-2-enamide
PubChem CID22306522
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name(E)-3-(2-methoxyphenyl)-N-[methyl(phenylsulfanyl)carbamoyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=O)N(C)Sc1ccccc1
InChIInChI=1S/C18H18N2O3S/c1-20(24-15-9-4-3-5-10-15)18(22)19-17(21)13-12-14-8-6-7-11-16(14)23-2/h3-13H,1-2H3,(H,19,21,22)/b13-12+
InChIKeyIFFMZNFWISJSLB-OUKQBFOZSA-N
XLogP3.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
methyl (Z)-3-(dimethylamino)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]prop-2-enoate
CID 10685920
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 103153296
2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride
CID 57046657
2-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387522
(E)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 110001866
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077200
3-(2-methoxyphenyl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide
CID 3554271
(2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011008
(E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide
CID 6233109

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-[methyl(phenylsulfanyl)carbamoyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methoxyphenyl)-N-[methyl(phenylsulfanyl)carbamoyl]prop-2-enamide (CID 22306522) is (E)-3-(2-methoxyphenyl)-N-[methyl(phenylsulfanyl)carbamoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-[methyl(phenylsulfanyl)carbamoyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-[methyl(phenylsulfanyl)carbamoyl]prop-2-enamide is COc1ccccc1/C=C/C(=O)NC(=O)N(C)Sc1ccccc1.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-[methyl(phenylsulfanyl)carbamoyl]prop-2-enamide?
The InChIKey is IFFMZNFWISJSLB-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-20(24-15-9-4-3-5-10-15)18(22)19-17(21)13-12-14-8-6-7-11-16(14)23-2/h3-13H,1-2H3,(H,19,21,22)/b13-12+.
What are the key properties of (E)-3-(2-methoxyphenyl)-N-[methyl(phenylsulfanyl)carbamoyl]prop-2-enamide?
(E)-3-(2-methoxyphenyl)-N-[methyl(phenylsulfanyl)carbamoyl]prop-2-enamide has a molecular weight of 342.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-N-[methyl(phenylsulfanyl)carbamoyl]prop-2-enamide is sourced from PubChem (CID 22306522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).