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Chemical ID: 6217550
Chemical ID:
6217550
Name [?]:
2-(3-bromobenzoyl)amino-5-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES [?]:
CC1CCc2c(c(c(s2)NC(=O)c3cccc(c3)Br)C(=O)N)C1
InChi [?]:
InChI=1/C17H17BrN2O2S/c1-9-5-6-13-12(7-9)14(15(19)21)17(23-13)20-16(22)10-3-2-4-11(18)8-10/h2-4,8-9H,5-7H2,1H3,(H2,19,21)(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,3,4,23,18,2,13,17,6,5,7,20,11,8,19,22,10,21,12,9/rA:23cCCCCCCCCSNCOCCCCCCBrCONC/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s8;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s7;d20;s20;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17BrN2O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6976 |
Area: | 535.606 |
Solvation: | -2.69253 |
Coulombic: | -48.3108 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 393.299 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 3.33 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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