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Chemical ID: 6897993
Chemical ID:
6897993
Name [?]:
benzyl 7-methyl-5-oxo-4-[1-(p-tolylcarbamoyl)ethyl]-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
Cc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C(=O)OCc4ccccc4)C
InChi [?]:
InChI=1/C25H23N3O4S/c1-15-9-11-19(12-10-15)27-22(29)17(3)28-14-26-23-20(24(28)30)16(2)21(33-23)25(31)32-13-18-7-5-4-6-8-18/h4-12,14,17H,13H2,1-3H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,33,12,30,29,31,28,32,3,7,4,6,26,14,2,20,11,27,5,17,21,9,16,18,23,15,8,13,10,19,24,25,22/E:(5,6)(7,8)(9,10)(11,12)/rA:33cCCCCCCCNCOCCNCNCCCOCCSCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O4S |
All Atoms: | 56 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5916 |
Area: | 705.642 |
Solvation: | -4.04942 |
Coulombic: | -64.2673 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 461.534 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.27 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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