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Chemical ID: 6319645

CC(C)(C)C1CCc2c(sc(c2C(=O)Nc3cccc(c3)Cl)NC(=O)c4ccc(cc4)Cl)C1

Chemical ID:

6319645

Name [?]:

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

SMILES [?]:

CC(C)(C)C1CCc2c(sc(c2C(=O)Nc3cccc(c3)Cl)NC(=O)c4ccc(cc4)Cl)C1

InChi [?]:

InChI=1/C26H26Cl2N2O2S/c1-26(2,3)16-9-12-20-21(13-16)33-25(30-23(31)15-7-10-17(27)11-8-15)22(20)24(32)29-19-6-4-5-18(28)14-19/h4-8,10-11,14,16H,9,12-13H2,1-3H3,(H,29,32)(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,3,4,18,19,17,27,31,6,28,30,7,33,21,26,5,29,20,16,8,9,12,24,13,11,2,32,22,15,23,25,14,10/E:(1,2,3)(7,8)(10,11)/rA:33cCCCCCCCCCSCCCONCCCCCCClNCOCCCCCCClC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s11;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆Cl₂N₂O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	15.4004
Area:	734.125
Solvation:	-2.95276
Coulombic:	-46.0752

Bond Count [?]

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

Chemical Properties

Molecular Weight:	501.468
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	7.55
LogP (Chemaxon):	7.1

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