(E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide

C23H18FN3OS — CID 45105763

IUPAC(E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide
SMILESN#C/C(C(=O)Nc1ccccc1)=C(/Nc1ccccc1)SCc1ccccc1F
InChIInChI=1S/C23H18FN3OS/c24-21-14-8-7-9-17(21)16-29-23(27-19-12-5-2-6-13-19)20(15-25)22(28)26-18-10-3-1-4-11-18/h1-14,27H,16H2,(H,26,28)/b23-20+
InChIKeyQAFPTWDSUKUMIR-BSYVCWPDSA-N
MW403.48 g/mol
LogP5.54
Rot. Bonds7

About (E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide

(E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide (PubChem CID 45105763) has the molecular formula C23H18FN3OS and a molecular weight of 403.48 g/mol. Its IUPAC name is (E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide
PubChem CID45105763
Molecular FormulaC23H18FN3OS
Molecular Weight403.48 g/mol
Exact Mass403.12
IUPAC Name(E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide
SMILESN#C/C(C(=O)Nc1ccccc1)=C(/Nc1ccccc1)SCc1ccccc1F
InChIInChI=1S/C23H18FN3OS/c24-21-14-8-7-9-17(21)16-29-23(27-19-12-5-2-6-13-19)20(15-25)22(28)26-18-10-3-1-4-11-18/h1-14,27H,16H2,(H,26,28)/b23-20+
InChIKeyQAFPTWDSUKUMIR-BSYVCWPDSA-N
XLogP5.54
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.54
H-Bond Donors ≤ 52
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-anilino-2-cyano-3-[(E)-1,3-dianilino-2-cyano-3-oxoprop-1-enyl]sulfanyl-N-phenylprop-2-enamide
CID 24805692
(E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 45105749
3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide
CID 4113232
ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate
CID 155804067
3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 4624833
3-anilino-2-cyano-3-methylsulfanylprop-2-enamide
CID 71334604
(E)-2-amino-3-[(2-fluorophenyl)methylsulfanyl]-3-hydrazinylprop-2-enoic acid
CID 153336914
2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 5147632
(2R)-2-cyano-3-(2-fluorophenyl)propanoic acid
CID 27282051
(E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 12004990
2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 3502282
3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile
CID 85420928

Frequently Asked Questions

What is the IUPAC name of (E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide?
The IUPAC name of (E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide (CID 45105763) is (E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide is N#C/C(C(=O)Nc1ccccc1)=C(/Nc1ccccc1)SCc1ccccc1F.
What is the InChIKey of (E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide?
The InChIKey is QAFPTWDSUKUMIR-BSYVCWPDSA-N. The full InChI is InChI=1S/C23H18FN3OS/c24-21-14-8-7-9-17(21)16-29-23(27-19-12-5-2-6-13-19)20(15-25)22(28)26-18-10-3-1-4-11-18/h1-14,27H,16H2,(H,26,28)/b23-20+.
What are the key properties of (E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide?
(E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide has a molecular weight of 403.48 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 45105763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).