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Chemical ID: 6024144
Chemical ID:
6024144
Name [?]:
4-chloro-N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2c(ccs2)C)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C28H33ClN2O4S/c1-5-14-31(28(33)22-7-9-23(29)10-8-22)19-27(32)30(18-26-20(2)13-16-36-26)15-12-21-6-11-24(34-3)25(17-21)35-4/h6-11,13,16-17H,5,12,14-15,18-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,20,18,2,12,31,35,32,34,13,10,24,3,9,25,16,21,5,23,11,30,33,14,15,22,6,28,36,8,4,7,29,19,17,26/E:(7,8)(9,10)/rA:36nCCCNCCONCCCCCCCCOCOCCCCCCSCCOCCCCCCCl/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;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H33ClN2O4S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2566 |
Area: | 772.024 |
Solvation: | -7.04398 |
Coulombic: | -50.4727 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 529.091 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.63 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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