ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6618355

CC(C)(C)C1CCc2c(sc(c2C#N)NC(=O)CSc3nnc(n3C)c4ccccc4)C1

Chemical ID:

6618355

Name [?]:

N-(3-cyano-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

SMILES [?]:

CC(C)(C)C1CCc2c(sc(c2C#N)NC(=O)CSc3nnc(n3C)c4ccccc4)C1

InChi [?]:

InChI=1/C24H27N5OS2/c1-24(2,3)16-10-11-17-18(13-25)22(32-19(17)12-16)26-20(30)14-31-23-28-27-21(29(23)4)15-8-6-5-7-9-15/h5-9,16H,10-12,14H2,1-4H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,3,4,25,29,28,30,27,31,6,7,32,13,18,26,5,8,12,9,16,23,11,20,2,14,15,22,21,24,17,19,10/E:(1,2,3)(6,7)(8,9)/rA:32cCCCCCCCCCSCCCNNCOCSCNNCNCCCCCCCC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;t13;s11;s15;d16;s16;s18;s19;d20;s21;d22;s20s23;s24;s23;s26;d27;s28;d29;d26s30;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₅OS₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	14.484
Area:	710.561
Solvation:	-3.28004
Coulombic:	-37.9379

Bond Count [?]

All:	35
Single:	26
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	465.636
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.59
LogP (Chemaxon):	5.02

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value