Chemical ID: 4466107

CC(=O)Nc1ccc(cc1)C2c3c(n[nH]c3OC(=C2C#N)N)c4cccs4
Chemical ID:
4466107
Name [?]:
N-[4-[4-amino-3-cyano-9-(2-thienyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-trien-2-yl]phenyl]acetamide
SMILES [?]:
CC(=O)Nc1ccc(cc1)C2c3c(n[nH]c3OC(=C2C#N)N)c4cccs4
InChi [?]:
InChI=1/C19H15N5O2S/c1-10(25)22-12-6-4-11(5-7-12)15-13(9-20)18(21)26-19-16(15)17(23-24-19)14-3-2-8-27-14/h2-8,15H,21H2,1H3,(H,22,25)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,25,24,7,9,6,10,26,20,2,8,5,19,23,11,12,13,18,16,21,22,4,14,15,3,17,27/E:(4,5)(6,7)/rA:27cCCONCCCCCCCCCNNCOCCCNNCCCCS/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s14;d12s15;s16;s17;s11d18;s19;t20;s18;s13;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15N5O2S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:9.19582
Area:524.579
Solvation:-3.91865
Coulombic:-57.115
Bond Count [?]
All:30
Single:20
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:377.421
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:2.61
LogP (Chemaxon):2.33

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Descriptor Annotations

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