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Chemical ID: 6319241

CCN(CC)C(=O)c1c2c(sc1NC(=O)c3ccc(cc3)Cl)CC(CC2)C(C)(C)C

Chemical ID:

6319241

Name [?]:

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

SMILES [?]:

CCN(CC)C(=O)c1c2c(sc1NC(=O)c3ccc(cc3)Cl)CC(CC2)C(C)(C)C

InChi [?]:

InChI=1/C24H31ClN2O2S/c1-6-27(7-2)23(29)20-18-13-10-16(24(3,4)5)14-19(18)30-22(20)26-21(28)15-8-11-17(25)12-9-15/h8-9,11-12,16H,6-7,10,13-14H2,1-5H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,5,28,29,30,2,4,17,21,25,18,20,26,23,16,24,19,9,10,8,14,12,6,27,22,13,3,15,7,11/E:(1,2)(3,4,5)(6,7)(8,9)(11,12)/rA:30cCCNCCCOCCCSCNCOCCCCCCClCCCCCCCC/rB:s1;s2;s3;s4;s3;d6;s6;s8;d9;s10;d8s11;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s10;s23;s24;s9s25;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	13.9183
Area:	661.73
Solvation:	-2.62492
Coulombic:	-41.2986

Bond Count [?]

All:	32
Single:	25
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	447.034
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.35
LogP (Chemaxon):	6.01

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