N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide

C25H22ClN3O2S — CID 4178506

IUPACN-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
SMILESCOc1cccc(NC(SCc2ccccc2Cl)=C(C#N)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C25H22ClN3O2S/c1-31-21-12-7-11-20(14-21)29-25(32-17-19-10-5-6-13-23(19)26)22(15-27)24(30)28-16-18-8-3-2-4-9-18/h2-14,29H,16-17H2,1H3,(H,28,30)
InChIKeySCEDSOWZJQUWHC-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.75
Rot. Bonds9

About N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide

N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide (PubChem CID 4178506) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
PubChem CID4178506
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC NameN-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
SMILESCOc1cccc(NC(SCc2ccccc2Cl)=C(C#N)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C25H22ClN3O2S/c1-31-21-12-7-11-20(14-21)29-25(32-17-19-10-5-6-13-23(19)26)22(15-27)24(30)28-16-18-8-3-2-4-9-18/h2-14,29H,16-17H2,1H3,(H,28,30)
InChIKeySCEDSOWZJQUWHC-UHFFFAOYSA-N
XLogP5.75
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.75
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'}

Analyze N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 7459691
2-[(2-chlorophenyl)methylsulfanyl]-N-(3-methoxyphenyl)acetamide
CID 879766
1-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 38157251
1-N-benzyl-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109046735
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108839639
3-[(2-chlorophenyl)methoxy]-N-(3-methoxyphenyl)benzamide
CID 30155561
N-(cyanomethyl)-N'-(3-methoxyphenyl)oxamide
CID 43315934
(Z)-2-cyano-3-(2,6-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 99890209
N-[(2-chlorophenyl)methyl]-3-methoxyaniline
CID 23795463
N-[(2-chlorophenyl)methyl]-3-methoxybenzamide
CID 790117
(Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 19574884
N'-(2-chlorophenyl)-N-(3-methoxyphenyl)oxamide
CID 45000733

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
The IUPAC name of N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide (CID 4178506) is N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide.
What is the SMILES notation for N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
The canonical SMILES for N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide is COc1cccc(NC(SCc2ccccc2Cl)=C(C#N)C(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
The InChIKey is SCEDSOWZJQUWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-31-21-12-7-11-20(14-21)29-25(32-17-19-10-5-6-13-23(19)26)22(15-27)24(30)28-16-18-8-3-2-4-9-18/h2-14,29H,16-17H2,1H3,(H,28,30).
What are the key properties of N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide has a molecular weight of 463.99 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide is sourced from PubChem (CID 4178506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).