Chemical ID: 7153596

Cc1c(sc2c1c(=O)n(c(n2)C)NC(=O)c3c(c(n(n3)C)C)Br)C
Chemical ID:
7153596
Name [?]:
4-bromo-1,5-dimethyl-N-(3,7,8-trimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-pyrazole-3-carboxamide
SMILES [?]:
Cc1c(sc2c1c(=O)n(c(n2)C)NC(=O)c3c(c(n(n3)C)C)Br)C
InChi [?]:
InChI=1/C15H16BrN5O2S/c1-6-8(3)24-14-10(6)15(23)21(9(4)17-14)19-13(22)12-11(16)7(2)20(5)18-12/h1-5H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,22,24,12,21,2,18,3,10,6,17,16,14,5,7,23,11,20,13,19,9,15,8,4/rA:24nCCCSCCCONCNCNCOCCCNNCCBrC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s10;s9;s13;d14;s14;s16;d17;s18;d16s19;s19;s18;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H16BrN5O2S
All Atoms:40
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.5645
Area:542.987
Solvation:-3.01021
Coulombic:-41.8505
Bond Count [?]
All:26
Single:19
Double:7
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:410.29
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.64
LogP (Chemaxon):1.11

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Descriptor Annotations

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