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Chemical ID: 6731441
Chemical ID:
6731441
Name [?]:
N-benzyl-10-ethyl-9-oxo-7-thia-10-azabicyclo[4.4.0]deca-2,4,11-triene-3-carboxamide
SMILES [?]:
CCN1c2cc(ccc2SCC1=O)C(=O)NCc3ccccc3
InChi [?]:
InChI=1/C18H18N2O2S/c1-2-20-15-10-14(8-9-16(15)23-12-17(20)21)18(22)19-11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,2,21,20,22,19,23,7,8,5,17,11,18,6,4,9,12,14,16,3,13,15,10/E:(4,5)(6,7)/rA:23nCCNCCCCCCSCCOCONCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s3s11;d12;s6;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O2S |
All Atoms: | 41 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4211 |
Area: | 528.254 |
Solvation: | -2.78523 |
Coulombic: | -39.7873 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 326.414 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.9 |
LogP (Chemaxon): | 2.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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