2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide

C22H18N2O2S — CID 1366613

IUPAC2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
SMILESCc1cccc(NC(=O)C(C#N)=Cc2ccc(Sc3ccccc3)o2)c1C
InChIInChI=1S/C22H18N2O2S/c1-15-7-6-10-20(16(15)2)24-22(25)17(14-23)13-18-11-12-21(26-18)27-19-8-4-3-5-9-19/h3-13H,1-2H3,(H,24,25)
InChIKeyXRMHSGZGUCYVOX-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.59
Rot. Bonds5

About 2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide

2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide (PubChem CID 1366613) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
PubChem CID1366613
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
SMILESCc1cccc(NC(=O)C(C#N)=Cc2ccc(Sc3ccccc3)o2)c1C
InChIInChI=1S/C22H18N2O2S/c1-15-7-6-10-20(16(15)2)24-22(25)17(14-23)13-18-11-12-21(26-18)27-19-8-4-3-5-9-19/h3-13H,1-2H3,(H,24,25)
InChIKeyXRMHSGZGUCYVOX-UHFFFAOYSA-N
XLogP5.59
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.59
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)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 878990
(E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126013865
3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 3328426
ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate
CID 126084441
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 18863278
(Z)-2-cyano-3-(2,5-dimethylfuran-3-yl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 21374236
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 51167071
(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
(E)-3-(5-bromofuran-2-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 1355894
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 27129602
(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2208518
(E)-2-cyano-N-(2-ethylphenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863339

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide (CID 1366613) is 2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide is Cc1cccc(NC(=O)C(C#N)=Cc2ccc(Sc3ccccc3)o2)c1C.
What is the InChIKey of 2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide?
The InChIKey is XRMHSGZGUCYVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-15-7-6-10-20(16(15)2)24-22(25)17(14-23)13-18-11-12-21(26-18)27-19-8-4-3-5-9-19/h3-13H,1-2H3,(H,24,25).
What are the key properties of 2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide?
2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide has a molecular weight of 374.47 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 1366613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).