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Chemical ID: 6773410

CCOc1ccc(cc1)n2c(=N)c3c(n[nH]c3nc2SCC(=O)Nc4ccc(cc4)C)C

Chemical ID:

6773410

Name [?]:

2-[[3-(4-ethoxyphenyl)-2-imino-9-methyl-3,5,7,8-tetrazabicyclo[4.3.0]nona-4,8,10-trien-4-yl]sulfanyl]-N-(p-tolyl)acetamide

SMILES [?]:

CCOc1ccc(cc1)n2c(=N)c3c(n[nH]c3nc2SCC(=O)Nc4ccc(cc4)C)C

InChi [?]:

InChI=1/C23H24N6O2S/c1-4-31-18-11-9-17(10-12-18)29-21(24)20-15(3)27-28-22(20)26-23(29)32-13-19(30)25-16-7-5-14(2)6-8-16/h5-12,24H,4,13H2,1-3H3,(H,25,30)(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,31,32,2,27,29,26,30,6,8,5,9,21,28,14,25,7,4,22,13,11,17,19,12,24,18,15,16,10,23,3,20/E:(5,6)(7,8)(9,10)(11,12)/rA:32nCCOCCCCCCNCNCCNNCNCSCCONCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;w11;s11;s13;d14;s15;d13s16;s17;s10d18;s19;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄N₆O₂S
All Atoms:	56
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8738
Area:	684.036
Solvation:	-5.22714
Coulombic:	-61.0222

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	448.542
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.62
LogP (Chemaxon):	4.27

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