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Chemical ID: 6898244
Chemical ID:
6898244
Name [?]:
N-(2,4-dimethylphenyl)-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(cc4C)C
InChi [?]:
InChI=1/C25H25N3O2S/c1-5-18-7-9-19(10-8-18)20-13-31-24-22(20)25(30)28(14-26-24)17(4)23(29)27-21-11-6-15(2)12-16(21)3/h6-14,17H,5H2,1-4H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,31,30,20,2,26,4,8,5,7,25,28,10,17,27,29,19,3,6,9,24,13,21,12,14,18,23,16,22,15,11/E:(7,8)(9,10)/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;s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25N3O2S |
All Atoms: | 56 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2479 |
Area: | 657.096 |
Solvation: | -3.17951 |
Coulombic: | -44.7881 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.551 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.88 |
LogP (Chemaxon): | 5.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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