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

C21H15BrN2O2S — CID 126002897

IUPAC(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2cc(Br)c(Sc3ccccc3)o2)cc1
InChIInChI=1S/C21H15BrN2O2S/c1-14-7-9-16(10-8-14)24-20(25)15(13-23)11-17-12-19(22)21(26-17)27-18-5-3-2-4-6-18/h2-12H,1H3,(H,24,25)/b15-11-
InChIKeyHCQZFJPYUGFDRG-PTNGSMBKSA-N
MW439.33 g/mol
LogP6.05
Rot. Bonds5

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

(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 126002897) has the molecular formula C21H15BrN2O2S and a molecular weight of 439.33 g/mol. Its IUPAC name is (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
PubChem CID126002897
Molecular FormulaC21H15BrN2O2S
Molecular Weight439.33 g/mol
Exact Mass438.00
IUPAC Name(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2cc(Br)c(Sc3ccccc3)o2)cc1
InChIInChI=1S/C21H15BrN2O2S/c1-14-7-9-16(10-8-14)24-20(25)15(13-23)11-17-12-19(22)21(26-17)27-18-5-3-2-4-6-18/h2-12H,1H3,(H,24,25)/b15-11-
InChIKeyHCQZFJPYUGFDRG-PTNGSMBKSA-N
XLogP6.05
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.33
LogP ≤ 56.05
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

(E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126279256
(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 126006228
(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-methylprop-2-enamide
CID 1244611
3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 71437858
(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 1285572
(E)-3-[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]-2-cyano-N-pyridin-3-ylprop-2-enamide
CID 126282681
3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4653091
(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18863293
(Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 21212311
3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3706351
N-[[4-bromo-5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]acetamide
CID 1279253
(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 9247310

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 126002897) is (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\c2cc(Br)c(Sc3ccccc3)o2)cc1.
What is the InChIKey of (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is HCQZFJPYUGFDRG-PTNGSMBKSA-N. The full InChI is InChI=1S/C21H15BrN2O2S/c1-14-7-9-16(10-8-14)24-20(25)15(13-23)11-17-12-19(22)21(26-17)27-18-5-3-2-4-6-18/h2-12H,1H3,(H,24,25)/b15-11-.
What are the key properties of (Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?
(Z)-3-(4-bromo-5-phenylsulfanylfuran-2-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 439.33 g/mol, XLogP of 6.05, 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-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126002897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).