Chemical ID: 6875351

Cc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)C(C)C(=O)OC4CCCCC4)C
Chemical ID:
6875351
Name [?]:
cyclohexyl 2-[8-methyl-5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
Cc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)C(C)C(=O)OC4CCCCC4)C
InChi [?]:
InChI=1/C23H26N2O3S/c1-14-9-11-17(12-10-14)19-16(3)29-21-20(19)22(26)25(13-24-21)15(2)23(27)28-18-7-5-4-6-8-18/h9-13,15,18H,4-8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,29,26,25,27,24,28,3,7,4,6,16,2,18,9,5,23,8,12,11,13,20,17,15,14,21,22,10/E:(5,6)(7,8)(9,10)(11,12)/rA:29cCCCCCCCCCSCCCONCNCCCOOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;s18;d20;s20;s22;s23;s24;s25;s26;s23s27;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H26N2O3S
All Atoms:55
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:12.9911
Area:624.736
Solvation:-2.62726
Coulombic:-43.5183
Bond Count [?]
All:32
Single:24
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:410.53
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.39
LogP (Chemaxon):4.81

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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