Chemical ID: 5915136

COc1ccc(cc1OC)CCN(Cc2cccs2)C(=O)CN(CC=C)C(=O)COc3ccccc3
Chemical ID:
5915136
Name [?]:
2-[allyl-(2-phenoxyacetyl)-amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-thienylmethyl)acetamide
SMILES [?]:
COc1ccc(cc1OC)CCN(Cc2cccs2)C(=O)CN(CC=C)C(=O)COc3ccccc3
InChi [?]:
InChI=1/C28H32N2O5S/c1-4-15-29(28(32)21-35-23-9-6-5-7-10-23)20-27(31)30(19-24-11-8-17-36-24)16-14-22-12-13-25(33-2)26(18-22)34-3/h4-13,17-18H,1,14-16,19-21H2,2-3H3
InChi Info:
AuxInfo=1/0/N:26,1,10,25,34,33,35,17,32,36,16,5,4,11,24,12,18,7,14,22,29,6,31,15,3,8,20,27,23,13,21,28,2,9,30,19/E:(6,7)(9,10)/rA:36nCOCCCCCCOCCCNCCCCCSCOCNCCCCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;d15;s16;d17;s15s18;s13;d20;s20;s22;s23;s24;d25;s23;d27;s27;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H32N2O5S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:10.3993
Area:785.22
Solvation:-9.23125
Coulombic:-57.3476
Bond Count [?]
All:38
Single:27
Double:11
Rotors:16
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:508.63
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:3.38
LogP (Chemaxon):3.59

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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