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Chemical ID: 5706467
Chemical ID:
5706467
Name [?]:
ethyl 5-[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(c([nH]c1C)C(=O)CSc2nnc(o2)c3ccc(cc3)OC)C
InChi [?]:
InChI=1/C20H21N3O5S/c1-5-27-19(25)16-11(2)17(21-12(16)3)15(24)10-29-20-23-22-18(28-20)13-6-8-14(26-4)9-7-13/h6-9,21H,5,10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,11,28,2,22,26,23,25,14,7,10,21,24,12,6,8,19,4,16,9,18,17,13,5,27,3,20,15/E:(6,7)(8,9)/rA:29nCCOCOCCCNCCCOCSCNNCOCCCCCCOCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s8;d12;s12;s14;s15;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s24;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0446 |
Area: | 670.236 |
Solvation: | -4.71129 |
Coulombic: | -60.7553 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 415.464 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.08 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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