(E)-3-(furan-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide

C14H13NO2S — CID 963844

IUPAC(E)-3-(furan-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1cccc(NC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C14H13NO2S/c1-18-13-6-2-4-11(10-13)15-14(16)8-7-12-5-3-9-17-12/h2-10H,1H3,(H,15,16)/b8-7+
InChIKeyBLAGBVQEILHUGO-BQYQJAHWSA-N
MW259.33 g/mol
LogP3.65
Rot. Bonds4

About (E)-3-(furan-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide

(E)-3-(furan-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide (PubChem CID 963844) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
PubChem CID963844
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name(E)-3-(furan-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1cccc(NC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C14H13NO2S/c1-18-13-6-2-4-11(10-13)15-14(16)8-7-12-5-3-9-17-12/h2-10H,1H3,(H,15,16)/b8-7+
InChIKeyBLAGBVQEILHUGO-BQYQJAHWSA-N
XLogP3.65
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide (CID 963844) is (E)-3-(furan-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide is CSc1cccc(NC(=O)/C=C/c2ccco2)c1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is BLAGBVQEILHUGO-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-18-13-6-2-4-11(10-13)15-14(16)8-7-12-5-3-9-17-12/h2-10H,1H3,(H,15,16)/b8-7+.
What are the key properties of (E)-3-(furan-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide?
(E)-3-(furan-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 259.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 963844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).