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Chemical ID: 3887480
Chemical ID:
3887480
Name [?]:
6-(2-chlorophenyl)-2-[2-(3-methoxyphenyl)-2-oxo-ethyl]-8,9-dimethyl-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-trien-3-one
SMILES [?]:
Cc1c(sc2c1C(=NCC(=O)N2CC(=O)c3cccc(c3)OC)c4ccccc4Cl)C
InChi [?]:
InChI=1/C24H21ClN2O3S/c1-14-15(2)31-24-22(14)23(18-9-4-5-10-19(18)25)26-12-21(29)27(24)13-20(28)16-7-6-8-17(11-16)30-3/h4-11H,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,23,26,27,18,17,19,25,28,21,9,13,2,3,16,20,24,29,14,10,6,7,5,30,8,12,15,11,22,4/rA:31nCCCSCCCNCCONCCOCCCCCCOCCCCCCCClC/rB:s1;d2;s3;s4;s2d5;s6;d7;s8;s9;d10;s5s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s7;s24;d25;s26;d27;d24s28;s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21ClN2O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6931 |
Area: | 631.366 |
Solvation: | -5.09105 |
Coulombic: | -39.1382 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 452.954 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.5 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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