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Chemical ID: 6898212
Chemical ID:
6898212
Name [?]:
N-(4-ethylphenyl)-2-[7-(4-ethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-propanamide
SMILES [?]:
CCc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)Nc4ccc(cc4)CC
InChi [?]:
InChI=1/C25H25N3O2S/c1-4-17-6-10-19(11-7-17)21-14-31-24-22(21)25(30)28(15-26-24)16(3)23(29)27-20-12-8-18(5-2)9-13-20/h6-16H,4-5H2,1-3H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,31,20,2,30,4,8,26,28,5,7,25,29,10,17,19,3,27,6,24,9,13,21,12,14,18,23,16,22,15,11/E:(6,7)(8,9)(10,11)(12,13)/rA:31cCCCCCCCCCCSCCCONCNCCCONCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;s19;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25N3O2S |
All Atoms: | 56 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3912 |
Area: | 664.583 |
Solvation: | -3.22338 |
Coulombic: | -45.1939 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 431.551 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.11 |
LogP (Chemaxon): | 5.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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