(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide

C17H14BrClN2O2S — CID 1285572

IUPAC(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1
InChIInChI=1S/C17H14BrClN2O2S/c1-10(2)21-16(22)11(9-20)7-13-8-15(18)17(23-13)24-14-5-3-12(19)4-6-14/h3-8,10H,1-2H3,(H,21,22)/b11-7+
InChIKeySEKIWUCMEFSIAZ-YRNVUSSQSA-N
MW425.74 g/mol
LogP5.28
Rot. Bonds5

About (E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide

(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 1285572) has the molecular formula C17H14BrClN2O2S and a molecular weight of 425.74 g/mol. Its IUPAC name is (E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID1285572
Molecular FormulaC17H14BrClN2O2S
Molecular Weight425.74 g/mol
Exact Mass423.96
IUPAC Name(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1
InChIInChI=1S/C17H14BrClN2O2S/c1-10(2)21-16(22)11(9-20)7-13-8-15(18)17(23-13)24-14-5-3-12(19)4-6-14/h3-8,10H,1-2H3,(H,21,22)/b11-7+
InChIKeySEKIWUCMEFSIAZ-YRNVUSSQSA-N
XLogP5.28
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.74
LogP ≤ 55.28
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

(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-methylprop-2-enamide
CID 1244611
(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 126006228
(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126002897
(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 7333580
2-cyano-3-(5-methylfuran-2-yl)-N-propan-2-ylprop-2-enamide
CID 3770404
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 7333579
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 2713962
(E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6269775
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108829487
(E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126279256
3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 3848071
(Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide
CID 126109410

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide (CID 1285572) is (E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C(C#N)=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1.
What is the InChIKey of (E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is SEKIWUCMEFSIAZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H14BrClN2O2S/c1-10(2)21-16(22)11(9-20)7-13-8-15(18)17(23-13)24-14-5-3-12(19)4-6-14/h3-8,10H,1-2H3,(H,21,22)/b11-7+.
What are the key properties of (E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 425.74 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 1285572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).