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Chemical ID: 6319231

CC(C)(C)C1CCc2c(sc(c2C(=O)N(CC=C)CC=C)NC(=O)c3cccc(c3)Br)C1

Chemical ID:

6319231

Name [?]:

N,N-diallyl-2-(3-bromobenzoyl)amino-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

SMILES [?]:

CC(C)(C)C1CCc2c(sc(c2C(=O)N(CC=C)CC=C)NC(=O)c3cccc(c3)Br)C1

InChi [?]:

InChI=1/C26H31BrN2O2S/c1-6-13-29(14-7-2)25(31)22-20-12-11-18(26(3,4)5)16-21(20)32-24(22)28-23(30)17-9-8-10-19(27)15-17/h6-10,15,18H,1-2,11-14,16H2,3-5H3,(H,28,30)

InChi Info:

AuxInfo=1/1/N:18,21,1,3,4,17,20,27,26,28,6,7,16,19,30,32,25,5,29,8,9,12,23,11,13,2,31,22,15,24,14,10/E:(1,2)(3,4,5)(6,7)(13,14)/rA:32cCCCCCCCCCSCCCONCCCCCCNCOCCCCCCBrC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s16;d17;s15;s19;d20;s11;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁BrN₂O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	14.8702
Area:	702.108
Solvation:	-2.68254
Coulombic:	-44.1479

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	515.507
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.91
LogP (Chemaxon):	7.08

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value