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Chemical ID: 5914580
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
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Experimental Annotations
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Descriptor Annotations
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