(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide

C23H18ClN3OS — CID 108857019

IUPAC(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESN#C/C(=C/NCc1ccccc1Cl)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C23H18ClN3OS/c24-20-11-5-4-8-17(20)15-26-16-18(14-25)23(28)27-21-12-6-7-13-22(21)29-19-9-2-1-3-10-19/h1-13,16,26H,15H2,(H,27,28)/b18-16-
InChIKeyPHWHDUVZLJRJAB-VLGSPTGOSA-N
MW419.94 g/mol
LogP5.63
Rot. Bonds7

About (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide

(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide (PubChem CID 108857019) has the molecular formula C23H18ClN3OS and a molecular weight of 419.94 g/mol. Its IUPAC name is (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
PubChem CID108857019
Molecular FormulaC23H18ClN3OS
Molecular Weight419.94 g/mol
Exact Mass419.09
IUPAC Name(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESN#C/C(=C/NCc1ccccc1Cl)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C23H18ClN3OS/c24-20-11-5-4-8-17(20)15-26-16-18(14-25)23(28)27-21-12-6-7-13-22(21)29-19-9-2-1-3-10-19/h1-13,16,26H,15H2,(H,27,28)/b18-16-
InChIKeyPHWHDUVZLJRJAB-VLGSPTGOSA-N
XLogP5.63
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.94
LogP ≤ 55.63
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

(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825051
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857325
(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857324
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857240
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108849253
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857244
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108821753
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108857060
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857281
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852916
(Z)-2-cyano-3-(N-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857116
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857213

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide (CID 108857019) is (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide is N#C/C(=C/NCc1ccccc1Cl)C(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The InChIKey is PHWHDUVZLJRJAB-VLGSPTGOSA-N. The full InChI is InChI=1S/C23H18ClN3OS/c24-20-11-5-4-8-17(20)15-26-16-18(14-25)23(28)27-21-12-6-7-13-22(21)29-19-9-2-1-3-10-19/h1-13,16,26H,15H2,(H,27,28)/b18-16-.
What are the key properties of (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide?
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide has a molecular weight of 419.94 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 108857019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).