Chemical ID: 4100654

COc1cc(cc(c1OC)OC)C2CC(=Nc3ccccc3S2)c4cccs4
Chemical ID:
4100654
Name [?]:
3-(2-thienyl)-5-(3,4,5-trimethoxyphenyl)-6-thia-2-azabicyclo[5.4.0]undeca-2,8,10,12-tetraene
SMILES [?]:
COc1cc(cc(c1OC)OC)C2CC(=Nc3ccccc3S2)c4cccs4
InChi [?]:
InChI=1/C22H21NO3S2/c1-24-17-11-14(12-18(25-2)22(17)26-3)21-13-16(19-9-6-10-27-19)23-15-7-4-5-8-20(15)28-21/h4-12,21H,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,19,20,26,18,21,25,27,4,6,14,5,17,15,3,7,24,22,13,8,16,2,11,9,28,23/E:(1,2)(11,12)(17,18)(24,25)/rA:28cCOCCCCCCOCOCCCCNCCCCCCSCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;d15;s16;s17;d18;s19;d20;d17s21;s13s22;s15;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21NO3S2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:9.38457
Area:612.784
Solvation:-5.93504
Coulombic:-30.3956
Bond Count [?]
All:31
Single:22
Double:9
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:411.539
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.57
LogP (Chemaxon):4.72

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