(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide

C17H19NO2S — CID 71807011

IUPAC(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NCc2cc(C)oc2C)cc1
InChIInChI=1S/C17H19NO2S/c1-12-10-15(13(2)20-12)11-18-17(19)9-6-14-4-7-16(21-3)8-5-14/h4-10H,11H2,1-3H3,(H,18,19)/b9-6+
InChIKeyOQFYEIXVLFREGV-RMKNXTFCSA-N
MW301.41 g/mol
LogP3.95
Rot. Bonds5

About (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide

(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 71807011) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
PubChem CID71807011
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NCc2cc(C)oc2C)cc1
InChIInChI=1S/C17H19NO2S/c1-12-10-15(13(2)20-12)11-18-17(19)9-6-14-4-7-16(21-3)8-5-14/h4-10H,11H2,1-3H3,(H,18,19)/b9-6+
InChIKeyOQFYEIXVLFREGV-RMKNXTFCSA-N
XLogP3.95
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 86950496
N-[(2,5-dimethylfuran-3-yl)methyl]-3-phenylprop-2-enamide
CID 71960718
2,5-dimethyl-N'-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]furan-3-carbohydrazide
CID 9116492
(E)-3-(5-bromothiophen-3-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]prop-2-enamide
CID 86960833
(E)-3-(4-methylsulfanylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 2675110
(Z)-N-(2-hydroxyethyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 141167180
(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 86951546
(E)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 86950665
(E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 121132013
(E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide
CID 110470228
(Z)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(3-fluorophenyl)but-2-enamide
CID 86950457
(E)-3-(4-methylsulfanylphenyl)-N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]prop-2-enamide
CID 72717700

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide (CID 71807011) is (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide is CSc1ccc(/C=C/C(=O)NCc2cc(C)oc2C)cc1.
What is the InChIKey of (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is OQFYEIXVLFREGV-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12-10-15(13(2)20-12)11-18-17(19)9-6-14-4-7-16(21-3)8-5-14/h4-10H,11H2,1-3H3,(H,18,19)/b9-6+.
What are the key properties of (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 301.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 71807011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).