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Chemical ID: 5327651

CC(C)c1ccc(c(n1)SCCCCCCCCNC)C(=O)c2cccs2

Chemical ID:

5327651

Name [?]:

[6-isopropyl-2-(8-methylaminooctylsulfanyl)-3-pyridyl]-(2-thienyl)methanone

SMILES [?]:

CC(C)c1ccc(c(n1)SCCCCCCCCNC)C(=O)c2cccs2

InChi [?]:

InChI=1/C22H32N2OS2/c1-17(2)19-13-12-18(21(25)20-11-10-16-26-20)22(24-19)27-15-9-7-5-4-6-8-14-23-3/h10-13,16-17,23H,4-9,14-15H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,20,15,14,16,13,17,12,25,24,6,5,18,11,26,2,7,4,23,21,8,19,9,22,27,10/E:(1,2)/rA:27nCCCCCCCCNSCCCCCCCCNCCOCCCCS/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s7;d21;s21;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₃₂N₂OS₂
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	14.7879
Area:	690.533
Solvation:	-2.47542
Coulombic:	-26.6811

Bond Count [?]

All:	28
Single:	22
Double:	6
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	404.634
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.16
LogP (Chemaxon):	5.69

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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