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Chemical ID: 6897979
Chemical ID:
6897979
Name [?]:
2-(8-ethyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-N-(p-tolyl)propanamide
SMILES [?]:
CCc1cc2c(s1)ncn(c2=O)C(C)C(=O)Nc3ccc(cc3)C
InChi [?]:
InChI=1/C18H19N3O2S/c1-4-14-9-15-17(24-14)19-10-21(18(15)23)12(3)16(22)20-13-7-5-11(2)6-8-13/h5-10,12H,4H2,1-3H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,24,14,2,20,22,19,23,4,9,21,13,18,3,5,15,6,11,8,17,10,16,12,7/E:(5,6)(7,8)/rA:24cCCCCCCSNCNCOCCCONCCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;d8;s9;s5s10;d11;s10;s13;s13;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O2S |
All Atoms: | 43 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9143 |
Area: | 551.814 |
Solvation: | -2.881 |
Coulombic: | -43.609 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 341.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.99 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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