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Chemical ID: 6835213

Chemical ID:

6835213

Name [?]:

2-(8-ethyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-N-(p-tolyl)acetamide

SMILES [?]:

CCc1cc2c(s1)ncn(c2=O)CC(=O)Nc3ccc(cc3)C

InChi [?]:

InChI=1/C17H17N3O2S/c1-3-13-8-14-16(23-13)18-10-20(17(14)22)9-15(21)19-12-6-4-11(2)5-7-12/h4-8,10H,3,9H2,1-2H3,(H,19,21)

InChi Info:

AuxInfo=1/1/N:1,23,2,19,21,18,22,4,13,9,20,17,3,5,14,6,11,8,16,10,15,12,7/E:(4,5)(6,7)/rA:23nCCCCCCSNCNCOCCONCCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;d8;s9;s5s10;d11;s10;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇N₃O₂S
All Atoms:	40
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.96767
Area:	536.305
Solvation:	-3.43995
Coulombic:	-42.449

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	327.402
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.47
LogP (Chemaxon):	2.98

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