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Chemical ID: 6731421
Chemical ID:
6731421
Name [?]:
5-benzyl-N-isopropyl-4-oxo-2-thia-5-azabicyclo[4.4.0]deca-7,9,11-triene-8-carboxamide
SMILES [?]:
CC(C)NC(=O)c1ccc2c(c1)N(C(=O)CS2)Cc3ccccc3
InChi [?]:
InChI=1/C19H20N2O2S/c1-13(2)20-19(23)15-8-9-17-16(10-15)21(18(22)12-24-17)11-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,3,22,21,23,20,24,8,9,12,18,16,2,19,7,11,10,14,5,4,13,15,6,17/E:(1,2)(4,5)(6,7)/rA:24nCCCNCOCCCCCCNCOCSCCCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;d7s11;s11;s13;d14;s14;s10s16;s13;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O2S |
All Atoms: | 44 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6112 |
Area: | 537.862 |
Solvation: | -2.83532 |
Coulombic: | -39.8219 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 340.44 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.35 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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