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Chemical ID: 3841040

Cc1ccccc1c2nnc(n2c3ccccc3)SCC(=O)Nc4c(c5c(s4)CCCC5)C#N

Chemical ID:

3841040

Name [?]:

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

SMILES [?]:

Cc1ccccc1c2nnc(n2c3ccccc3)SCC(=O)Nc4c(c5c(s4)CCCC5)C#N

InChi [?]:

InChI=1/C26H23N5OS2/c1-17-9-5-6-12-19(17)24-29-30-26(31(24)18-10-3-2-4-11-18)33-16-23(32)28-25-21(15-27)20-13-7-8-14-22(20)34-25/h2-6,9-12H,7-8,13-14,16H2,1H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,16,15,17,4,5,31,30,3,14,18,6,32,29,33,20,2,13,7,26,25,27,21,8,24,11,34,23,9,10,12,22,19,28/E:(3,4)(10,11)/rA:34nCCCCCCCCNNCNCCCCCCSCCONCCCCSCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s20;d21;s21;s23;d24;s25;d26;s24s27;s27;s29;s30;s26s31;s25;t33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃N₅OS₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.5922
Area:	717.154
Solvation:	-3.33667
Coulombic:	-38.189

Bond Count [?]

All:	38
Single:	26
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	485.626
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.4
LogP (Chemaxon):	5.41

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

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Chemical Mix	Source	External ID	Descriptor	Value