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Chemical ID: 6877205

CCOc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC

Chemical ID:

6877205

Name [?]:

2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(4-ethoxyphenyl)-acetamide

SMILES [?]:

CCOc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC

InChi [?]:

InChI=1/C24H23N3O5S/c1-4-32-17-8-6-16(7-9-17)26-21(28)12-27-14-25-23-22(24(27)29)18(13-33-23)15-5-10-19(30-2)20(11-15)31-3/h5-11,13-14H,4,12H2,1-3H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,33,31,2,25,6,8,5,9,26,29,13,22,15,24,7,4,21,27,28,11,18,17,19,16,10,14,12,20,32,30,3,23/E:(6,7)(8,9)/rA:33nCCOCCCCCCNCOCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s21;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃O₅S
All Atoms:	56
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	8.93535
Area:	689.535
Solvation:	-8.30302
Coulombic:	-62.7458

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	465.523
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.68
LogP (Chemaxon):	3.31

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