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Chemical ID: 5769033

Chemical ID:

5769033

Name [?]:

N-[3-(2-oxo-1,3,4-oxathiazol-5-yl)-4,5,6,7-tetrahydrobenzothiophen-2-yl]acetamide

SMILES [?]:

CC(=O)Nc1c(c2c(s1)CCCC2)c3nsc(=O)o3

InChi [?]:

InChI=1/C12H12N2O3S2/c1-6(15)13-11-9(10-14-19-12(16)17-10)7-4-2-3-5-8(7)18-11/h2-5H2,1H3,(H,13,15)

InChi Info:

AuxInfo=1/1/N:1,12,11,13,10,2,7,8,6,14,5,17,4,15,3,18,19,9,16/rA:19nCCONCCCCSCCCCCNSCOO/rB:s1;d2;s2;s4;d5;s6;d7;s5s8;s8;s10;s11;s7s12;s6;d14;s15;s16;d17;s14s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₂O₃S₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.77672
Area:	447.931
Solvation:	-2.42157
Coulombic:	-44.5274

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	296.367
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.2
LogP (Chemaxon):	2.1

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