Chemical ID: 4148890

CCOC(=O)c1c2c(sc1NC(=O)C(=Cc3ccccc3)C#N)CC(CC2)C
Chemical ID:
4148890
Name [?]:
ethyl 2-(2-cyano-3-phenyl-prop-2-enoyl)amino-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(sc1NC(=O)C(=Cc3ccccc3)C#N)CC(CC2)C
InChi [?]:
None
InChi Info:
None

Chemical Details

Atom Count
Formula:C22H22N2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:12.3716
Area:621.616
Solvation:-3.16884
Coulombic:-45.5758
Bond Count [?]
All:30
Single:21
Double:8
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:394.488
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.72
LogP (Chemaxon):4.83

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue