(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide

C19H16F2N2OS — CID 6038822

IUPAC(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(C)c(/C=C(\C#N)C(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C19H16F2N2OS/c1-12-3-4-13(2)14(9-12)10-15(11-22)18(24)23-16-5-7-17(8-6-16)25-19(20)21/h3-10,19H,1-2H3,(H,23,24)/b15-10+
InChIKeyXPNODTQONREGDF-XNTDXEJSSA-N
MW358.41 g/mol
LogP5.16
Rot. Bonds5

About (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide

(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide (PubChem CID 6038822) has the molecular formula C19H16F2N2OS and a molecular weight of 358.41 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide
PubChem CID6038822
Molecular FormulaC19H16F2N2OS
Molecular Weight358.41 g/mol
Exact Mass358.10
IUPAC Name(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(C)c(/C=C(\C#N)C(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C19H16F2N2OS/c1-12-3-4-13(2)14(9-12)10-15(11-22)18(24)23-16-5-7-17(8-6-16)25-19(20)21/h3-10,19H,1-2H3,(H,23,24)/b15-10+
InChIKeyXPNODTQONREGDF-XNTDXEJSSA-N
XLogP5.16
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.41
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 2383887
2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 3950696
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9030007
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7966852
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 7966854
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095105
2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 3557413
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 18226576
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7972166
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2439628
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 8014554
3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 4786042

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide (CID 6038822) is (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide is Cc1ccc(C)c(/C=C(\C#N)C(=O)Nc2ccc(SC(F)F)cc2)c1.
What is the InChIKey of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide?
The InChIKey is XPNODTQONREGDF-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H16F2N2OS/c1-12-3-4-13(2)14(9-12)10-15(11-22)18(24)23-16-5-7-17(8-6-16)25-19(20)21/h3-10,19H,1-2H3,(H,23,24)/b15-10+.
What are the key properties of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide has a molecular weight of 358.41 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 6038822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).