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Chemical ID: 5859068

Chemical ID:

5859068

Name [?]:

3,4,5-trimethoxy-N-(6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7-yl)benzamide

SMILES [?]:

COc1cc(cc(c1OC)OC)C(=O)Nc2nc3c(s2)CCC3

InChi [?]:

InChI=1/C16H18N2O4S/c1-20-11-7-9(8-12(21-2)14(11)22-3)15(19)18-16-17-10-5-4-6-13(10)23-16/h7-8H,4-6H2,1-3H3,(H,17,18,19)

InChi Info:

AuxInfo=1/1/N:1,12,10,22,23,21,4,6,5,18,3,7,19,8,13,16,17,15,14,2,11,9,20/E:(1,2)(7,8)(11,12)(20,21)/rA:23nCOCCCCCCOCOCCONCNCCSCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₈N₂O₄S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	6.32536
Area:	529.435
Solvation:	-6.91051
Coulombic:	-46.227

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	334.391
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.12
LogP (Chemaxon):	1.97

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