ChemDB: Chemical Search
Download
Chemical ID: 5522969
Chemical ID:
5522969
Name [?]:
2-cyano-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-3-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-prop-2-enamide
SMILES [?]:
c1ccc(c(c1)C=C(C#N)C(=O)Nc2c(c3c(s2)CCCC3)C#N)OCc4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C26H19Cl2N3O2S/c27-21-10-9-16(11-22(21)28)15-33-23-7-3-1-5-17(23)12-18(13-29)25(32)31-26-20(14-30)19-6-2-4-8-24(19)34-26/h1,3,5,7,9-12H,2,4,6,8,15H2,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,21,2,20,6,22,3,19,28,29,32,7,9,23,26,27,5,8,16,15,30,31,4,17,11,14,34,33,10,24,13,12,25,18/rA:34nCCCCCCCCCNCONCCCCSCCCCCNOCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;t9;s8;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;s20;s16s21;s15;t23;s4;s25;s26;s27;d28;s29;d30;d27s31;s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H19Cl2N3O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.9949 |
Area: | 757.594 |
Solvation: | -3.94499 |
Coulombic: | -38.4689 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 508.419 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.44 |
LogP (Chemaxon): | 6.33 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|