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Chemical ID: 3849339

Cn1c(nnc1SCC(=O)Nc2c(c3c(s2)CCCC3)C#N)c4ccc(c(c4)OC)OC

Chemical ID:

3849339

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2c(c3c(s2)CCCC3)C#N)c4ccc(c(c4)OC)OC

InChi [?]:

InChI=1/C22H23N5O3S2/c1-27-20(13-8-9-16(29-2)17(10-13)30-3)25-26-22(27)31-12-19(28)24-21-15(11-23)14-6-4-5-7-18(14)32-21/h8-10H,4-7,12H2,1-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,32,30,19,18,20,17,24,25,28,21,8,23,14,13,26,27,15,9,3,12,6,22,11,4,5,2,10,31,29,7,16/rA:32nCNCNNCSCCONCCCCSCCCCCNCCCCCCOCOC/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;s27;s29;s26;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₅O₃S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7422
Area:	701.607
Solvation:	-6.79802
Coulombic:	-48.8998

Bond Count [?]

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

Chemical Properties

Molecular Weight:	469.582
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.96
LogP (Chemaxon):	3.02

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