(E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide

C15H12N2O2S — CID 878990

IUPAC(E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1ccc(Sc2ccccc2)o1
InChIInChI=1S/C15H12N2O2S/c1-17-15(18)11(10-16)9-12-7-8-14(19-12)20-13-5-3-2-4-6-13/h2-9H,1H3,(H,17,18)/b11-9+
InChIKeyHAHQESMHLGYHTM-PKNBQFBNSA-N
MW284.34 g/mol
LogP3.08
Rot. Bonds4

About (E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide

(E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide (PubChem CID 878990) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is (E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
PubChem CID878990
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name(E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1ccc(Sc2ccccc2)o1
InChIInChI=1S/C15H12N2O2S/c1-17-15(18)11(10-16)9-12-7-8-14(19-12)20-13-5-3-2-4-6-13/h2-9H,1H3,(H,17,18)/b11-9+
InChIKeyHAHQESMHLGYHTM-PKNBQFBNSA-N
XLogP3.08
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 1366613
ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate
CID 126084441
(Z)-2-cyano-3-[5-(3-fluorophenyl)furan-2-yl]-N-methylprop-2-enamide
CID 126025634
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 21382691
3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 3848071
(E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6269775
(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-methylprop-2-enamide
CID 1244611
(E)-2-cyano-N-methyl-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
CID 782493
2-(2,3-dihydro-1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile
CID 3779826
methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 782487
(E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 126000497
ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate
CID 4315025

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide (CID 878990) is (E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide is CNC(=O)/C(C#N)=C/c1ccc(Sc2ccccc2)o1.
What is the InChIKey of (E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide?
The InChIKey is HAHQESMHLGYHTM-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-17-15(18)11(10-16)9-12-7-8-14(19-12)20-13-5-3-2-4-6-13/h2-9H,1H3,(H,17,18)/b11-9+.
What are the key properties of (E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide?
(E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide has a molecular weight of 284.34 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 878990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).