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

C19H16F2N2O3S — CID 7966852

IUPAC(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C(\C#N)C(=O)Nc2ccc(SC(F)F)cc2)c1OC
InChIInChI=1S/C19H16F2N2O3S/c1-25-16-5-3-4-12(17(16)26-2)10-13(11-22)18(24)23-14-6-8-15(9-7-14)27-19(20)21/h3-10,19H,1-2H3,(H,23,24)/b13-10+
InChIKeyQCALLTFQCGFKHJ-JLHYYAGUSA-N
MW390.41 g/mol
LogP4.56
Rot. Bonds7

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

(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide (PubChem CID 7966852) has the molecular formula C19H16F2N2O3S and a molecular weight of 390.41 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
PubChem CID7966852
Molecular FormulaC19H16F2N2O3S
Molecular Weight390.41 g/mol
Exact Mass390.08
IUPAC Name(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C(\C#N)C(=O)Nc2ccc(SC(F)F)cc2)c1OC
InChIInChI=1S/C19H16F2N2O3S/c1-25-16-5-3-4-12(17(16)26-2)10-13(11-22)18(24)23-14-6-8-15(9-7-14)27-19(20)21/h3-10,19H,1-2H3,(H,23,24)/b13-10+
InChIKeyQCALLTFQCGFKHJ-JLHYYAGUSA-N
XLogP4.56
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-ethoxyphenyl)prop-2-enamide
CID 7966854
(Z)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 99905493
(2S)-2-[2-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126240842
(E)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 7515684
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9030007
(2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126245384
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 78786054
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide
CID 6038822
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 8014554
2-cyano-N-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 4288774
methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide (CID 7966852) is (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide is COc1cccc(/C=C(\C#N)C(=O)Nc2ccc(SC(F)F)cc2)c1OC.
What is the InChIKey of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide?
The InChIKey is QCALLTFQCGFKHJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H16F2N2O3S/c1-25-16-5-3-4-12(17(16)26-2)10-13(11-22)18(24)23-14-6-8-15(9-7-14)27-19(20)21/h3-10,19H,1-2H3,(H,23,24)/b13-10+.
What are the key properties of (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide has a molecular weight of 390.41 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7966852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).