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Chemical ID: 6319593

Cc1ccc(c(c1)C)NC(=O)c2c3c(sc2NC(=O)c4cccc(c4)Cl)CC(CC3)C(C)(C)C

Chemical ID:

6319593

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)C)NC(=O)c2c3c(sc2NC(=O)c4cccc(c4)Cl)CC(CC3)C(C)(C)C

InChi [?]:

InChI=1/C28H31ClN2O2S/c1-16-9-12-22(17(2)13-16)30-26(33)24-21-11-10-19(28(3,4)5)15-23(21)34-27(24)31-25(32)18-7-6-8-20(29)14-18/h6-9,12-14,19H,10-11,15H2,1-5H3,(H,30,33)(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,8,32,33,34,22,21,23,3,29,30,4,7,25,27,2,6,20,28,24,13,5,14,12,18,10,16,31,26,9,17,19,11,15/E:(3,4,5)/rA:34cCCCCCCCCNCOCCCSCNCOCCCCCCClCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;d13;s14;d12s15;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;s14;s27;s28;s13s29;s28;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₁ClN₂O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	15.674
Area:	743.969
Solvation:	-2.92527
Coulombic:	-45.672

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	495.077
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	7.59
LogP (Chemaxon):	6.87

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value