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Chemical ID: 4611766
Chemical ID:
4611766
Name [?]:
2-(3-chlorobenzoyl)amino-N-phenyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES [?]:
c1ccc(cc1)NC(=O)c2c3c(sc2NC(=O)c4cccc(c4)Cl)CCCC3
InChi [?]:
InChI=1/C22H19ClN2O2S/c23-15-8-6-7-14(13-15)20(26)25-22-19(17-11-4-5-12-18(17)28-22)21(27)24-16-9-2-1-3-10-16/h1-3,6-10,13H,4-5,11-12H2,(H,24,27)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,27,26,20,19,21,3,5,28,25,23,18,22,4,11,12,10,16,8,14,24,7,15,17,9,13/E:(2,3)(9,10)/rA:28nCCCCCCNCOCCCSCNCOCCCCCCClCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s12;d10s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s12;s25;s26;s11s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19ClN2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4268 |
Area: | 616.206 |
Solvation: | -2.97839 |
Coulombic: | -44.8684 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 410.917 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.73 |
LogP (Chemaxon): | 5.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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