Chemical ID: 4656486

CCOC(=O)c1c2c(sc1NC(=O)C(=Cc3ccccc3Cl)C#N)CCCC2
Chemical ID:
4656486
Name [?]:
ethyl 2-[3-(2-chlorophenyl)-2-cyano-prop-2-enoyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(sc1NC(=O)C(=Cc3ccccc3Cl)C#N)CCCC2
InChi [?]:
None
InChi Info:
None

Chemical Details

Atom Count
Formula:C21H19ClN2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.7183
Area:628.327
Solvation:-2.98988
Coulombic:-45.6817
Bond Count [?]
All:30
Single:21
Double:8
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:414.906
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.83
LogP (Chemaxon):5.02

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