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

C15H10BrClN2O2S — CID 1244611

IUPAC(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1
InChIInChI=1S/C15H10BrClN2O2S/c1-19-14(20)9(8-18)6-11-7-13(16)15(21-11)22-12-4-2-10(17)3-5-12/h2-7H,1H3,(H,19,20)/b9-6+
InChIKeyFAKPIUZRUBETKT-RMKNXTFCSA-N
MW397.68 g/mol
LogP4.50
Rot. Bonds4

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

(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-methylprop-2-enamide (PubChem CID 1244611) has the molecular formula C15H10BrClN2O2S and a molecular weight of 397.68 g/mol. Its IUPAC name is (E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-methylprop-2-enamide
PubChem CID1244611
Molecular FormulaC15H10BrClN2O2S
Molecular Weight397.68 g/mol
Exact Mass395.93
IUPAC Name(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1
InChIInChI=1S/C15H10BrClN2O2S/c1-19-14(20)9(8-18)6-11-7-13(16)15(21-11)22-12-4-2-10(17)3-5-12/h2-7H,1H3,(H,19,20)/b9-6+
InChIKeyFAKPIUZRUBETKT-RMKNXTFCSA-N
XLogP4.50
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.68
LogP ≤ 54.50
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-propan-2-ylprop-2-enamide
CID 1285572
(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)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 878990
(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
2-cyano-3-(5,6-dimethyl-1-benzofuran-2-yl)-N-methylprop-2-enamide
CID 71977104
(E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide
CID 75407852
(E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6269775
(Z)-N-(4-bromophenyl)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyanoprop-2-enamide
CID 126109410
(E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide
CID 126282681
2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol
CID 1282021

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-methylprop-2-enamide (CID 1244611) is (E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-methylprop-2-enamide is CNC(=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-methylprop-2-enamide?
The InChIKey is FAKPIUZRUBETKT-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H10BrClN2O2S/c1-19-14(20)9(8-18)6-11-7-13(16)15(21-11)22-12-4-2-10(17)3-5-12/h2-7H,1H3,(H,19,20)/b9-6+.
What are the key properties of (E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-methylprop-2-enamide?
(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-methylprop-2-enamide has a molecular weight of 397.68 g/mol, XLogP of 4.50, 4 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-methylprop-2-enamide is sourced from PubChem (CID 1244611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).