Chemical ID: 6319252

CC(C)(C)C1CCc2c(sc(c2C(=O)N3CCCC3)NC(=O)c4cccc(c4)Br)C1
Chemical ID:
6319252
Name [?]:
3-bromo-N-(3-pyrrolidin-1-ylcarbonyl-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-benzamide
SMILES [?]:
CC(C)(C)C1CCc2c(sc(c2C(=O)N3CCCC3)NC(=O)c4cccc(c4)Br)C1
InChi [?]:
InChI=1/C24H29BrN2O2S/c1-24(2,3)16-9-10-18-19(14-16)30-22(20(18)23(29)27-11-4-5-12-27)26-21(28)15-7-6-8-17(25)13-15/h6-8,13,16H,4-5,9-12,14H2,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,3,4,17,18,25,24,26,6,7,16,19,28,30,23,5,27,8,9,12,21,11,13,2,29,20,15,22,14,10/E:(1,2,3)(4,5)(11,12)/rA:30cCCCCCCCCCSCCCONCCCCNCOCCCCCCBrC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s16;s17;s15s18;s11;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H29BrN2O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:13.8337
Area:660.451
Solvation:-2.67755
Coulombic:-40.6133
Bond Count [?]
All:33
Single:26
Double:7
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:489.469
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:6.18
LogP (Chemaxon):5.92

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Descriptor Annotations

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