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Chemical ID: 6319184

CC(c1ccccc1)NC(=O)c2c3c(sc2NC(=O)c4ccccc4)CC(CC3)C(C)(C)C

Chemical ID:

6319184

Name [?]:

2-benzamido-N-(1-phenylethyl)-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

SMILES [?]:

CC(c1ccccc1)NC(=O)c2c3c(sc2NC(=O)c4ccccc4)CC(CC3)C(C)(C)C

InChi [?]:

InChI=1/C28H32N2O2S/c1-18(19-11-7-5-8-12-19)29-26(32)24-22-16-15-21(28(2,3)4)17-23(22)33-27(24)30-25(31)20-13-9-6-10-14-20/h5-14,18,21H,15-17H2,1-4H3,(H,29,32)(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,31,32,33,6,23,5,7,22,24,4,8,21,25,28,29,26,2,3,20,27,13,14,12,18,10,16,30,9,17,19,11,15/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)/rA:33cCCCCCCCCNCOCCCSCNCOCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;s12;d13;s14;d12s15;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s14;s26;s27;s13s28;s27;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₂N₂O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	2

ZAP Information [?]

Total:	14.8165
Area:	708.957
Solvation:	-2.90741
Coulombic:	-47.5641

Bond Count [?]

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

Chemical Properties

Molecular Weight:	460.632
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	6.97
LogP (Chemaxon):	6.75

Name Annotations

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

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