Chemical ID: 4653538

CC(C)(C)C1CCc2c(sc(c2C(=O)N)NC(=O)C=Cc3cccc(c3)[N+](=O)[O-])C1
Chemical ID:
4653538
Name [?]:
2-[3-(3-nitrophenyl)prop-2-enoylamino]-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES [?]:
CC(C)(C)C1CCc2c(sc(c2C(=O)N)NC(=O)C=Cc3cccc(c3)[N+](=O)[O-])C1
InChi [?]:
None
InChi Info:
None

Chemical Details

Atom Count
Formula:C22H25N3O4S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:7.99378
Area:642.511
Solvation:-8.069
Coulombic:-60.4329
Bond Count [?]
All:32
Single:23
Double:9
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:427.518
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:4.26
LogP (Chemaxon):4.86

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