(E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide

C24H20ClN3OS — CID 45105749

IUPAC(E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C(\Nc1ccccc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3OS/c1-17-7-5-6-10-22(17)28-23(29)21(15-26)24(27-20-8-3-2-4-9-20)30-16-18-11-13-19(25)14-12-18/h2-14,27H,16H2,1H3,(H,28,29)/b24-21+
InChIKeyGQNIUAHCPQLOBB-DARPEHSRSA-N
MW433.96 g/mol
LogP6.37
Rot. Bonds7

About (E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide

(E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide (PubChem CID 45105749) has the molecular formula C24H20ClN3OS and a molecular weight of 433.96 g/mol. Its IUPAC name is (E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
PubChem CID45105749
Molecular FormulaC24H20ClN3OS
Molecular Weight433.96 g/mol
Exact Mass433.10
IUPAC Name(E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C(\Nc1ccccc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3OS/c1-17-7-5-6-10-22(17)28-23(29)21(15-26)24(27-20-8-3-2-4-9-20)30-16-18-11-13-19(25)14-12-18/h2-14,27H,16H2,1H3,(H,28,29)/b24-21+
InChIKeyGQNIUAHCPQLOBB-DARPEHSRSA-N
XLogP6.37
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.96
LogP ≤ 56.37
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

3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide
CID 4113232
3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 4624833
(E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide
CID 45105763
(E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 12004990
(E)-3-anilino-2-cyano-3-[(E)-1,3-dianilino-2-cyano-3-oxoprop-1-enyl]sulfanyl-N-phenylprop-2-enamide
CID 24805692
3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3459711
(E)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylphenyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanylprop-2-enamide
CID 42524206
2-[(4-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile
CID 5117412
ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate
CID 155804067
2-(4-chlorophenyl)-N-(2-methylphenyl)-2-oxoacetamide
CID 94282932
2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 5147632
3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile
CID 85420928

Frequently Asked Questions

What is the IUPAC name of (E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide (CID 45105749) is (E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C(\Nc1ccccc1)SCc1ccc(Cl)cc1.
What is the InChIKey of (E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is GQNIUAHCPQLOBB-DARPEHSRSA-N. The full InChI is InChI=1S/C24H20ClN3OS/c1-17-7-5-6-10-22(17)28-23(29)21(15-26)24(27-20-8-3-2-4-9-20)30-16-18-11-13-19(25)14-12-18/h2-14,27H,16H2,1H3,(H,28,29)/b24-21+.
What are the key properties of (E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide?
(E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 433.96 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 45105749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).