N-benzyl-2-cyano-3-(2-ethoxyanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide

C27H27N3O2S — CID 4077245

IUPACN-benzyl-2-cyano-3-(2-ethoxyanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
SMILESCCOc1ccccc1NC(SCc1ccccc1C)=C(C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C27H27N3O2S/c1-3-32-25-16-10-9-15-24(25)30-27(33-19-22-14-8-7-11-20(22)2)23(17-28)26(31)29-18-21-12-5-4-6-13-21/h4-16,30H,3,18-19H2,1-2H3,(H,29,31)
InChIKeyNCYKTZABXQILSA-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.79
Rot. Bonds10

About N-benzyl-2-cyano-3-(2-ethoxyanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide

N-benzyl-2-cyano-3-(2-ethoxyanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide (PubChem CID 4077245) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-benzyl-2-cyano-3-(2-ethoxyanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-2-cyano-3-(2-ethoxyanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
PubChem CID4077245
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC NameN-benzyl-2-cyano-3-(2-ethoxyanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
SMILESCCOc1ccccc1NC(SCc1ccccc1C)=C(C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C27H27N3O2S/c1-3-32-25-16-10-9-15-24(25)30-27(33-19-22-14-8-7-11-20(22)2)23(17-28)26(31)29-18-21-12-5-4-6-13-21/h4-16,30H,3,18-19H2,1-2H3,(H,29,31)
InChIKeyNCYKTZABXQILSA-UHFFFAOYSA-N
XLogP5.79
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.79
H-Bond Donors ≤ 52
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

2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 3502282
(E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 12004990
2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 5147632
N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 4178506
N-[2-(2-ethoxyanilino)-2-oxoethyl]-2-(2-methylphenyl)acetamide
CID 112998801
N-benzyl-N'-(2-ethoxyphenyl)propanediamide
CID 108945295
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyanilino)prop-2-enamide
CID 6618459
N-benzyl-2-cyano-3-hydroxypent-2-enamide
CID 140970102
(Z)-N-benzyl-2-cyano-3-hydroxybut-2-enamide
CID 67840001
N'-(2-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 2273905
N-(2-ethoxyphenyl)-N'-(2-ethyl-6-methylphenyl)oxamide
CID 44997898
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108839756

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-3-(2-ethoxyanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide?
The IUPAC name of N-benzyl-2-cyano-3-(2-ethoxyanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide (CID 4077245) is N-benzyl-2-cyano-3-(2-ethoxyanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide.
What is the SMILES notation for N-benzyl-2-cyano-3-(2-ethoxyanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide?
The canonical SMILES for N-benzyl-2-cyano-3-(2-ethoxyanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide is CCOc1ccccc1NC(SCc1ccccc1C)=C(C#N)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-cyano-3-(2-ethoxyanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide?
The InChIKey is NCYKTZABXQILSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-3-32-25-16-10-9-15-24(25)30-27(33-19-22-14-8-7-11-20(22)2)23(17-28)26(31)29-18-21-12-5-4-6-13-21/h4-16,30H,3,18-19H2,1-2H3,(H,29,31).
What are the key properties of N-benzyl-2-cyano-3-(2-ethoxyanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide?
N-benzyl-2-cyano-3-(2-ethoxyanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide has a molecular weight of 457.60 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyano-3-(2-ethoxyanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide is sourced from PubChem (CID 4077245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).