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Chemical ID: 6024288
Chemical ID:
6024288
Name [?]:
N-allyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3-phenyl-propanamide
SMILES [?]:
Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CC=C)C(=O)CCc3ccccc3
InChi [?]:
InChI=1/C30H36N2O4S/c1-5-17-31(29(33)14-12-24-9-7-6-8-10-24)22-30(34)32(21-28-23(2)16-19-37-28)18-15-25-11-13-26(35-3)27(20-25)36-4/h5-11,13,16,19-20H,1,12,14-15,17-18,21-22H2,2-4H3
InChi Info:
AuxInfo=1/0/N:27,1,20,18,26,35,34,36,33,37,12,31,13,30,10,3,25,9,4,16,7,23,2,32,11,14,15,6,28,21,24,8,29,22,19,17,5/E:(7,8)(9,10)/rA:37nCCCCSCCNCCCCCCCCOCOCCOCNCCCCOCCCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s8;d21;s21;s23;s24;s25;d26;s24;d28;s28;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H36N2O4S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3724 |
Area: | 800.208 |
Solvation: | -7.6328 |
Coulombic: | -49.9804 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 520.684 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.82 |
LogP (Chemaxon): | 4.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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