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Chemical ID: 6319175

CC(C)(C)C1CCc2c(sc(c2C(=O)NC(C)(C)C)NC(=O)c3ccc(cc3)Cl)C1

Chemical ID:

6319175

Name [?]:

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

SMILES [?]:

CC(C)(C)C1CCc2c(sc(c2C(=O)NC(C)(C)C)NC(=O)c3ccc(cc3)Cl)C1

InChi [?]:

InChI=1/C24H31ClN2O2S/c1-23(2,3)15-9-12-17-18(13-15)30-22(19(17)21(29)27-24(4,5)6)26-20(28)14-7-10-16(25)11-8-14/h7-8,10-11,15H,9,12-13H2,1-6H3,(H,26,28)(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,3,4,17,18,19,24,28,6,25,27,7,30,23,5,26,8,9,12,21,13,11,2,16,29,20,15,22,14,10/E:(1,2,3)(4,5,6)(7,8)(10,11)/rA:30cCCCCCCCCCSCCCONCCCCNCOCCCCCCClC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s16;s16;s16;s11;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₁ClN₂O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	14.1737
Area:	667.91
Solvation:	-2.524
Coulombic:	-45.7212

Bond Count [?]

All:	32
Single:	25
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	447.034
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	6.66
LogP (Chemaxon):	5.91

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