Chemical ID: 4422715

CCN(CC)C(=O)CSc1nc2c(cc(s2)c3ccccc3)c(=O)n1CC=C
Chemical ID:
4422715
Name [?]:
2-[(4-allyl-5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-3-yl)sulfanyl]-N,N-diethyl-acetamide
SMILES [?]:
CCN(CC)C(=O)CSc1nc2c(cc(s2)c3ccccc3)c(=O)n1CC=C
InChi [?]:
InChI=1/C21H23N3O2S2/c1-4-12-24-20(26)16-13-17(15-10-8-7-9-11-15)28-19(16)22-21(24)27-14-18(25)23(5-2)6-3/h4,7-11,13H,1,5-6,12,14H2,2-3H3
InChi Info:
AuxInfo=1/0/N:28,1,5,27,2,4,20,19,21,18,22,26,14,8,17,13,15,6,12,23,10,11,3,25,7,24,9,16/E:(2,3)(5,6)(8,9)(10,11)/rA:28nCCNCCCOCSCNCCCCSCCCCCCCONCCC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s13;d23;s10s23;s25;s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23N3O2S2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:13.208
Area:644.293
Solvation:-2.89931
Coulombic:-42.784
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:413.558
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.98
LogP (Chemaxon):4.23

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