Chemical ID: 6327285

CCc1c(cc(s1)C2C(=C(OC3=C2C(=O)CC(C3)(C)C)N)C#N)COc4ccc(cc4)Br
Chemical ID:
6327285
Name [?]:
2-amino-4-[4-[(4-bromophenoxy)methyl]-5-ethyl-2-thienyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILES [?]:
CCc1c(cc(s1)C2C(=C(OC3=C2C(=O)CC(C3)(C)C)N)C#N)COc4ccc(cc4)Br
InChi [?]:
InChI=1/C25H25BrN2O3S/c1-4-20-14(13-30-16-7-5-15(26)6-8-16)9-21(32-20)22-17(12-27)24(28)31-19-11-25(2,3)10-18(29)23(19)22/h5-9,22H,4,10-11,13,28H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,20,2,28,30,27,31,5,16,18,22,24,4,29,26,9,14,12,3,6,8,13,10,17,32,23,21,15,25,11,7/E:(2,3)(5,6)(7,8)/rA:32cCCCCCCSCCCOCCCOCCCCCNCNCOCCCCCCBr/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s10;s11;s8d12;s13;d14;s14;s16;s12s17;s17;s17;s10;s9;t22;s4;s24;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H25BrN2O3S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:12.6027
Area:673.4
Solvation:-4.23229
Coulombic:-43.1133
Bond Count [?]
All:35
Single:26
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:513.448
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.36
LogP (Chemaxon):4.51

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