Chemical ID: 5648998

c1cc(oc1)c2cc(n3c(n2)c(c(n3)C(=O)NCc4cccs4)Cl)C(F)(F)F
Chemical ID:
5648998
Name [?]:
7-chloro-4-(2-furyl)-N-(2-thienylmethyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxamide
SMILES [?]:
c1cc(oc1)c2cc(n3c(n2)c(c(n3)C(=O)NCc4cccs4)Cl)C(F)(F)F
InChi [?]:
InChI=1/C17H10ClF3N4O2S/c18-13-14(16(26)22-8-9-3-2-6-28-9)24-25-12(17(19,20)21)7-10(23-15(13)25)11-4-1-5-27-11/h1-7H,8H2,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,21,20,2,5,22,7,18,19,6,3,8,12,13,10,15,25,24,26,27,28,17,11,14,9,16,4,23/E:(19,20,21)/rA:28nCCCOCCCCNCNCCNCONCCCCCSClCFFF/rB:s1;d2;s3;d1s4;s3;s6;d7;s8;s9;d6s10;d10;s12;s9d13;s13;d15;s15;s17;s18;d19;s20;d21;s19s22;s12;s8;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H10ClF3N4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.4139
Area:603.321
Solvation:-3.66914
Coulombic:-60.9311
Bond Count [?]
All:31
Single:22
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:426.801
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:2.44
LogP (Chemaxon):3.6

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Experimental Annotations

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Descriptor Annotations

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