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Chemical ID: 6835214

Chemical ID:

6835214

Name [?]:

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

SMILES [?]:

CCc1cc2c(s1)ncn(c2=O)CC(=O)Nc3ccccc3

InChi [?]:

InChI=1/C16H15N3O2S/c1-2-12-8-13-15(22-12)17-10-19(16(13)21)9-14(20)18-11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3,(H,18,20)

InChi Info:

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

Chemical Details

Atom Count

Formula:	C₁₆H₁₅N₃O₂S
All Atoms:	37
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.35573
Area:	512.512
Solvation:	-3.45706
Coulombic:	-42.7004

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	313.375
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.03
LogP (Chemaxon):	2.51

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value