Chemical ID: 4274384

CCc1c(c(nc2c1c(c(s2)C(=O)Nc3ccc(cc3)Br)N)N)C#N
Chemical ID:
4274384
Name [?]:
3,7-diamino-N-(4-bromophenyl)-4-cyano-5-ethyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide
SMILES [?]:
CCc1c(c(nc2c1c(c(s2)C(=O)Nc3ccc(cc3)Br)N)N)C#N
InChi [?]:
InChI=1/C17H14BrN5OS/c1-2-10-11(7-19)15(21)23-17-12(10)13(20)14(25-17)16(24)22-9-5-3-8(18)4-6-9/h3-6H,2,20H2,1H3,(H2,21,23)(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,17,19,16,20,24,18,15,3,4,8,9,10,5,12,7,21,25,22,23,14,6,13,11/E:(3,4)(5,6)/rA:25nCCCCCNCCCCSCONCCCCCCBrNNCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s7s10;s10;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;s9;s5;s4;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14BrN5OS
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:11.6049
Area:555.778
Solvation:-2.28959
Coulombic:-63.9629
Bond Count [?]
All:27
Single:18
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:416.296
H-Bond Donors:5
H-Bond Acceptors:5
XLogP:3.89
LogP (Chemaxon):4.27

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Descriptor Annotations

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