ChemDB: Chemical Search
Download
Chemical ID: 5578610
Chemical ID:
5578610
Name [?]:
ethyl 2,4-dimethyl-5-[2-[[5-(4-pyridyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(c([nH]c1C)C(=O)CSc2nnc(o2)c3ccncc3)C
InChi [?]:
InChI=1/C18H18N4O4S/c1-4-25-17(24)14-10(2)15(20-11(14)3)13(23)9-27-18-22-21-16(26-18)12-5-7-19-8-6-12/h5-8,20H,4,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,11,2,22,26,23,25,14,7,10,21,12,6,8,19,4,16,24,9,18,17,13,5,3,20,15/E:(5,6)(7,8)/rA:27nCCOCOCCCNCCCOCSCNNCOCCCNCCC/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;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N4O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7329 |
Area: | 627.853 |
Solvation: | -3.96337 |
Coulombic: | -57.1511 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 386.426 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.92 |
LogP (Chemaxon): | 1.04 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|