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Chemical ID: 6319192

CC(c1ccccc1)NC(=O)c2c3c(sc2NC(=O)c4cccc(c4)Cl)CC(CC3)C(C)(C)C

Chemical ID:

6319192

Name [?]:

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

SMILES [?]:

CC(c1ccccc1)NC(=O)c2c3c(sc2NC(=O)c4cccc(c4)Cl)CC(CC3)C(C)(C)C

InChi [?]:

InChI=1/C28H31ClN2O2S/c1-17(18-9-6-5-7-10-18)30-26(33)24-22-14-13-20(28(2,3)4)16-23(22)34-27(24)31-25(32)19-11-8-12-21(29)15-19/h5-12,15,17,20H,13-14,16H2,1-4H3,(H,30,33)(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,32,33,34,6,5,7,22,4,8,21,23,29,30,25,27,2,3,20,28,24,13,14,12,18,10,16,31,26,9,17,19,11,15/E:(2,3,4)(6,7)(9,10)/rA:34cCCCCCCCCNCOCCCSCNCOCCCCCCClCCCCCCCC/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;s24;s14;s27;s28;s13s29;s28;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₁ClN₂O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	15.676
Area:	744.871
Solvation:	-2.94572
Coulombic:	-47.3843

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	495.077
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	7.59
LogP (Chemaxon):	7.27

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