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Chemical ID: 6898214
Chemical ID:
6898214
Name [?]:
N-(4-ethylphenyl)-2-[7-(4-fluorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-propanamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccc(cc4)F
InChi [?]:
InChI=1/C23H20FN3O2S/c1-3-15-4-10-18(11-5-15)26-21(28)14(2)27-13-25-22-20(23(27)29)19(12-30-22)16-6-8-17(24)9-7-16/h4-14H,3H2,1-2H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,13,2,4,8,25,29,26,28,5,7,22,15,12,3,24,27,6,21,18,10,17,19,30,16,9,14,11,20,23/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCCCCCCCCNCOCCNCNCCCOCCSCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s12;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s21;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20FN3O2S |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6319 |
Area: | 625.275 |
Solvation: | -3.99996 |
Coulombic: | -48.1516 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 421.488 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.37 |
LogP (Chemaxon): | 5.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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