Chemical ID: 6319156

CC(C)(C)C1CCc2c(sc(c2C(=O)NCC=C)NC(=O)c3ccccc3Cl)C1
Chemical ID:
6319156
Name [?]:
N-allyl-2-(2-chlorobenzoyl)amino-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES [?]:
CC(C)(C)C1CCc2c(sc(c2C(=O)NCC=C)NC(=O)c3ccccc3Cl)C1
InChi [?]:
InChI=1/C23H27ClN2O2S/c1-5-12-25-21(28)19-16-11-10-14(23(2,3)4)13-18(16)29-22(19)26-20(27)15-8-6-7-9-17(15)24/h5-9,14H,1,10-13H2,2-4H3,(H,25,28)(H,26,27)
InChi Info:
AuxInfo=1/1/N:18,1,3,4,17,24,25,23,26,6,7,16,29,5,22,8,27,9,12,20,13,11,2,28,15,19,21,14,10/E:(2,3,4)/rA:29cCCCCCCCCCSCCCONCCCNCOCCCCCCClC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s16;d17;s11;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H27ClN2O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:13.5012
Area:658.302
Solvation:-2.9563
Coulombic:-46.6414
Bond Count [?]
All:31
Single:23
Double:8
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:430.991
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:5.97
LogP (Chemaxon):5.82

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Descriptor Annotations

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