ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6319113

CC(C)(C)C1CCc2c(sc(c2C(=O)NCc3ccccc3)NC(=O)c4ccccc4Br)C1

Chemical ID:

6319113

Name [?]:

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

SMILES [?]:

CC(C)(C)C1CCc2c(sc(c2C(=O)NCc3ccccc3)NC(=O)c4ccccc4Br)C1

InChi [?]:

InChI=1/C27H29BrN2O2S/c1-27(2,3)18-13-14-20-22(15-18)33-26(30-24(31)19-11-7-8-12-21(19)28)23(20)25(32)29-16-17-9-5-4-6-10-17/h4-12,18H,13-16H2,1-3H3,(H,29,32)(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,3,4,20,19,21,28,29,18,22,27,30,6,7,33,16,17,5,26,8,31,9,12,24,13,11,2,32,15,23,25,14,10/E:(1,2,3)(5,6)(9,10)/rA:33cCCCCCCCCCSCCCONCCCCCCCNCOCCCCCCBrC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s11;s23;d24;s24;s26;d27;s28;d29;d26s30;s31;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	14.8224
Area:	716.474
Solvation:	-3.08943
Coulombic:	-46.7038

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	525.501
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	7.24
LogP (Chemaxon):	7.13

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