(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide

C20H11BrCl2N2O2S — CID 126006228

IUPAC(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)c(Sc2ccccc2)o1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H11BrCl2N2O2S/c21-16-10-14(27-20(16)28-15-4-2-1-3-5-15)8-12(11-24)19(26)25-18-9-13(22)6-7-17(18)23/h1-10H,(H,25,26)/b12-8-
InChIKeyVDQRLUWKZYEWJZ-WQLSENKSSA-N
MW494.20 g/mol
LogP7.05
Rot. Bonds5

About (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide

(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide (PubChem CID 126006228) has the molecular formula C20H11BrCl2N2O2S and a molecular weight of 494.20 g/mol. Its IUPAC name is (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
PubChem CID126006228
Molecular FormulaC20H11BrCl2N2O2S
Molecular Weight494.20 g/mol
Exact Mass491.91
IUPAC Name(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)c(Sc2ccccc2)o1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H11BrCl2N2O2S/c21-16-10-14(27-20(16)28-15-4-2-1-3-5-15)8-12(11-24)19(26)25-18-9-13(22)6-7-17(18)23/h1-10H,(H,25,26)/b12-8-
InChIKeyVDQRLUWKZYEWJZ-WQLSENKSSA-N
XLogP7.05
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.20
LogP ≤ 57.05
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

(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126002897
(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-methylprop-2-enamide
CID 1244611
(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 1285572
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(2,6-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 18863558
2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide
CID 3314211
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
CID 1070895
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-thiophen-3-ylprop-2-enamide
CID 2376096
2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 4506842
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6213837
(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 24604556
(E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 7967210
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide (CID 126006228) is (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide is N#C/C(=C/c1cc(Br)c(Sc2ccccc2)o1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
The InChIKey is VDQRLUWKZYEWJZ-WQLSENKSSA-N. The full InChI is InChI=1S/C20H11BrCl2N2O2S/c21-16-10-14(27-20(16)28-15-4-2-1-3-5-15)8-12(11-24)19(26)25-18-9-13(22)6-7-17(18)23/h1-10H,(H,25,26)/b12-8-.
What are the key properties of (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide has a molecular weight of 494.20 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 126006228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).