Chemical ID: 6217550

CC1CCc2c(c(c(s2)NC(=O)c3cccc(c3)Br)C(=O)N)C1
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

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Descriptor Annotations

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