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Chemical ID: 6024177
Chemical ID:
6024177
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3-methoxy-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2c(ccs2)C)C(=O)c3cccc(c3)OC
InChi [?]:
InChI=1/C29H36N2O5S/c1-6-14-31(29(33)23-8-7-9-24(18-23)34-3)20-28(32)30(19-27-21(2)13-16-37-27)15-12-22-10-11-25(35-4)26(17-22)36-5/h7-11,13,16-18H,6,12,14-15,19-20H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,27,37,20,18,2,32,31,33,12,13,10,24,3,9,25,16,35,21,5,23,11,30,34,14,15,22,6,28,8,4,7,29,36,19,17,26/rA:37nCCCNCCONCCCCCCCCOCOCCCCCCSCCOCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s8;s21;d22;s23;d24;s22s25;s23;s4;d28;s28;s30;d31;s32;d33;d30s34;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H36N2O5S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9224 |
Area: | 774.719 |
Solvation: | -8.44563 |
Coulombic: | -56.4479 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 524.673 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.92 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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