Chemical ID: 5847649

CC1(CC2=C(C(C(=C(O2)N)C#N)c3ccc(s3)c4ccc(cc4Cl)Cl)C(=O)C1)C
Chemical ID:
5847649
Name [?]:
2-amino-4-[5-(2,4-dichlorophenyl)-2-thienyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILES [?]:
CC1(CC2=C(C(C(=C(O2)N)C#N)c3ccc(s3)c4ccc(cc4Cl)Cl)C(=O)C1)C
InChi [?]:
InChI=1/C22H18Cl2N2O2S/c1-22(2)8-15(27)20-16(9-22)28-21(26)13(10-25)19(20)18-6-5-17(29-18)12-4-3-11(23)7-14(12)24/h3-7,19H,8-9,26H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,20,19,15,14,22,28,3,11,21,18,7,23,26,4,16,13,6,5,8,2,25,24,12,10,27,9,17/E:(1,2)/rA:29cCCCCCCCCONCNCCCCSCCCCCCClClCOCC/rB:s1;s2;s3;d4;s5;s6;d7;s4s8;s8;s7;t11;s6;d13;s14;d15;s13s16;s16;s18;d19;s20;d21;d18s22;s23;s21;s5;d26;s2s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H18Cl2N2O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:12.1761
Area:614.376
Solvation:-3.18333
Coulombic:-36.3987
Bond Count [?]
All:32
Single:23
Double:8
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:445.362
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:4.69
LogP (Chemaxon):4.2

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