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Chemical ID: 6618448

Cn1c(nnc1SCC(=O)Nc2c(c3c(s2)CCCC3)C(=O)NCc4ccccc4)c5ccccc5

Chemical ID:

6618448

Name [?]:

N-benzyl-2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2c(c3c(s2)CCCC3)C(=O)NCc4ccccc4)c5ccccc5

InChi [?]:

InChI=1/C27H27N5O2S2/c1-32-24(19-12-6-3-7-13-19)30-31-27(32)35-17-22(33)29-26-23(20-14-8-9-15-21(20)36-26)25(34)28-16-18-10-4-2-5-11-18/h2-7,10-13H,8-9,14-17H2,1H3,(H,28,34)(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,28,34,27,29,33,35,19,18,26,30,32,36,20,17,24,8,25,31,14,15,9,13,3,21,12,6,23,11,4,5,2,10,22,7,16/E:(4,5)(6,7)(10,11)(12,13)/rA:36nCNCNNCSCCONCCCCSCCCCCONCCCCCCCCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;s18;s14s19;s13;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s3;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇N₅O₂S₂
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	15.3115
Area:	779.149
Solvation:	-4.16718
Coulombic:	-56.7973

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	517.668
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.79
LogP (Chemaxon):	5.04

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