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Chemical ID: 5930313
Chemical ID:
5930313
Name [?]:
[2-[7-(1,1,3,3-tetramethylbutylamino)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl]phenyl] thiophene-2-carboxylate
SMILES [?]:
CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccccc3OC(=O)c4cccs4
InChi [?]:
InChI=1/C26H29N3O2S/c1-25(2,3)17-26(4,5)28-23-22(27-21-14-8-9-15-29(21)23)18-11-6-7-12-19(18)31-24(30)20-13-10-16-32-20/h6-16,28H,17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,21,22,17,16,30,20,23,29,18,15,31,5,19,24,28,13,11,10,26,2,6,12,9,14,27,25,32/E:(1,2,3)(4,5)/rA:32nCCCCCCCCNCCNCNCCCCCCCCCCOCOCCCCS/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;s10s13;s14;d15;s16;s13d17;s11;s19;d20;s21;d22;d19s23;s24;s25;d26;s26;d28;s29;d30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29N3O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8758 |
Area: | 611.312 |
Solvation: | -2.40704 |
Coulombic: | -46.8442 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 447.593 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.95 |
LogP (Chemaxon): | 6.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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