Chemical ID: 5914580

CC(C)CN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)CCl
Chemical ID:
5914580
Name [?]:
2-[(2-chloroacetyl)-isobutyl-amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-thienylmethyl)acetamide
SMILES [?]:
CC(C)CN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)CCl
InChi [?]:
InChI=1/C23H31ClN2O4S/c1-17(2)14-26(22(27)13-24)16-23(28)25(15-19-6-5-11-31-19)10-9-18-7-8-20(29-3)21(12-18)30-4/h5-8,11-12,17H,9-10,13-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,21,19,25,24,13,14,11,10,26,17,30,4,22,6,2,12,23,15,16,28,7,31,9,5,29,8,20,18,27/E:(1,2)/rA:31nCCCCNCCONCCCCCCCCOCOCCCCCCSCOCCl/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s5;d28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H31ClN2O4S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:10.5013
Area:713.88
Solvation:-7.34567
Coulombic:-48.053
Bond Count [?]
All:32
Single:25
Double:7
Rotors:14
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:467.022
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.68
LogP (Chemaxon):3.15

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