Chemical ID: 5930313

CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccccc3OC(=O)c4cccs4
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

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Descriptor Annotations

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