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Chemical ID: 6431541

Cc1c(sc2c1c(=O)n(c(n2)SCC(=O)Nc3c(c4c(s3)CCCC4)C#N)C5CCCCC5)C

Chemical ID:

6431541

Name [?]:

N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[(4-cyclohexyl-7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-3-yl)sulfanyl]acetamide

SMILES [?]:

Cc1c(sc2c1c(=O)n(c(n2)SCC(=O)Nc3c(c4c(s3)CCCC4)C#N)C5CCCCC5)C

InChi [?]:

InChI=1/C25H28N4O2S3/c1-14-15(2)33-23-21(14)24(31)29(16-8-4-3-5-9-16)25(28-23)32-13-20(30)27-22-18(12-26)17-10-6-7-11-19(17)34-22/h16H,3-11,13H2,1-2H3,(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,34,31,30,32,24,23,29,33,25,22,26,13,2,3,28,19,18,20,14,6,17,5,7,10,27,16,11,9,15,8,12,4,21/E:(4,5)(8,9)/rA:34nCCCSCCCONCNSCCONCCCCSCCCCCNCCCCCCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;s17s20;s20;s22;s23;s19s24;s18;t26;s9;s28;s29;s30;s31;s28s32;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈N₄O₂S₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	15.1873
Area:	731.126
Solvation:	-3.0908
Coulombic:	-47.6167

Bond Count [?]

All:	38
Single:	30
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	512.714
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.11
LogP (Chemaxon):	5.57

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value