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Chemical ID: 4100654
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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