Chemical ID: 6450052

Cc1cc(c(s1)C)c2c3c([nH]n2)OC(=C(C3c4cccc(c4)C(F)(F)F)C#N)N
Chemical ID:
6450052
Name [?]:
4-amino-9-(2,5-dimethyl-3-thienyl)-2-[3-(trifluoromethyl)phenyl]-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile
SMILES [?]:
Cc1cc(c(s1)C)c2c3c([nH]n2)OC(=C(C3c4cccc(c4)C(F)(F)F)C#N)N
InChi [?]:
InChI=1/C20H15F3N4OS/c1-9-6-13(10(2)29-9)17-16-15(11-4-3-5-12(7-11)20(21,22)23)14(8-24)18(25)28-19(16)27-26-17/h3-7,15H,25H2,1-2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,7,19,18,20,3,22,27,2,5,17,21,4,15,16,9,8,14,10,23,24,25,26,28,29,12,11,13,6/E:(21,22,23)/rA:29cCCCCCSCCCCNNOCCCCCCCCCCFFFCNN/rB:s1;d2;s3;d4;s2s5;s5;s4;s8;d9;s10;d8s11;s10;s13;d14;s9s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s23;s23;s15;t27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H15F3N4OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:9.54033
Area:527.918
Solvation:-3.65761
Coulombic:-56.9874
Bond Count [?]
All:32
Single:23
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:416.421
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:4.31
LogP (Chemaxon):4.14

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Descriptor Annotations

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