ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6319615

Cc1ccc(cc1)C(=O)Nc2c(c3c(s2)CC(CC3)C(C)(C)C)C(=O)Nc4ccc(cc4)Br

Chemical ID:

6319615

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C(=O)Nc2c(c3c(s2)CC(CC3)C(C)(C)C)C(=O)Nc4ccc(cc4)Br

InChi [?]:

InChI=1/C27H29BrN2O2S/c1-16-5-7-17(8-6-16)24(31)30-26-23(25(32)29-20-12-10-19(28)11-13-20)21-14-9-18(27(2,3)4)15-22(21)33-26/h5-8,10-13,18H,9,14-15H2,1-4H3,(H,29,32)(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,21,22,23,3,7,4,6,18,29,31,28,32,19,16,2,5,17,30,27,13,14,12,8,24,11,20,33,26,10,9,25,15/E:(2,3,4)(5,6)(7,8)(10,11)(12,13)/rA:33cCCCCCCCCONCCCCSCCCCCCCCCONCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;s17;s13s18;s17;s20;s20;s20;s12;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₉BrN₂O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	15.0853
Area:	717.866
Solvation:	-2.86133
Coulombic:	-45.6233

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	525.501
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	7.54
LogP (Chemaxon):	7.33

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value