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Chemical ID: 7334550

CC(C)n1c(nnc1SCC(=O)Nc2c(c3c(s2)CCCC3)C#N)c4ccc(cc4)OC

Chemical ID:

7334550

Name [?]:

N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[4-isopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

CC(C)n1c(nnc1SCC(=O)Nc2c(c3c(s2)CCCC3)C#N)c4ccc(cc4)OC

InChi [?]:

InChI=1/C23H25N5O2S2/c1-14(2)28-21(15-8-10-16(30-3)11-9-15)26-27-23(28)31-13-20(29)25-22-18(12-24)17-6-4-5-7-19(17)32-22/h8-11,14H,4-7,13H2,1-3H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,3,32,21,20,22,19,26,30,27,29,23,10,2,25,28,16,15,17,11,5,14,8,24,13,6,7,4,12,31,9,18/E:(1,2)(8,9)(10,11)/rA:32nCCCNCNNCSCCONCCCCSCCCCCNCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;s20;s16s21;s15;t23;s5;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₅O₂S₂
All Atoms:	57
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.088
Area:	704.295
Solvation:	-4.51939
Coulombic:	-43.474

Bond Count [?]

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

Chemical Properties

Molecular Weight:	467.609
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.2
LogP (Chemaxon):	4.03

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

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

Chemical Mix	Source	External ID	Descriptor	Value