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Chemical ID: 5544534

Cn1c(nnc1SCC(=O)Nc2c(c3c(s2)CCCC3)C#N)c4ccc(cc4)OC

Chemical ID:

5544534

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2c(c3c(s2)CCCC3)C#N)c4ccc(cc4)OC

InChi [?]:

InChI=1/C21H21N5O2S2/c1-26-19(13-7-9-14(28-2)10-8-13)24-25-21(26)29-12-18(27)23-20-16(11-22)15-5-3-4-6-17(15)30-20/h7-10H,3-6,12H2,1-2H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,30,19,18,20,17,24,28,25,27,21,8,23,26,14,13,15,9,3,12,6,22,11,4,5,2,10,29,7,16/E:(7,8)(9,10)/rA:30nCNCNNCSCCONCCCCSCCCCCNCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;s18;s14s19;s13;t21;s3;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₅O₂S₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0254
Area:	666.845
Solvation:	-4.64568
Coulombic:	-42.9213

Bond Count [?]

All:	33
Single:	24
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	439.556
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.32
LogP (Chemaxon):	3.28

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