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Chemical ID: 6881554
Chemical ID:
6881554
Name [?]:
ethyl isopropyl 3-methyl-5-[2-(4-phenylphenoxy)propanoylamino]thiophene-2,4-dicarboxylate
SMILES [?]:
CCOC(=O)c1c(c(sc1NC(=O)C(C)Oc2ccc(cc2)c3ccccc3)C(=O)OC(C)C)C
InChi [?]:
InChI=1/C27H29NO6S/c1-6-32-26(30)22-17(4)23(27(31)33-16(2)3)35-25(22)28-24(29)18(5)34-21-14-12-20(13-15-21)19-10-8-7-9-11-19/h7-16,18H,6H2,1-5H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,33,34,35,15,2,26,25,27,24,28,19,21,18,22,32,7,14,23,20,17,6,8,12,10,4,29,11,13,5,30,3,31,16,9/E:(2,3)(8,9)(10,11)(12,13)(14,15)/rA:35cCCOCOCCCSCNCOCCOCCCCCCCCCCCCCOOCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;s14;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s25;d26;d23s27;s8;d29;s29;s31;s32;s32;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29NO6S |
All Atoms: | 64 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.7431 |
Area: | 773.617 |
Solvation: | -5.59728 |
Coulombic: | -69.6358 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 495.588 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.83 |
LogP (Chemaxon): | 5.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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