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Chemical ID: 6877216

CCOc1ccccc1NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC

Chemical ID:

6877216

Name [?]:

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

SMILES [?]:

CCOc1ccccc1NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,33,31,2,7,6,8,5,25,26,29,13,22,15,24,21,9,4,27,28,11,18,17,19,16,10,14,12,20,32,30,3,23/rA:33nCCOCCCCCCNCOCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;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:	9.22142
Area:	685.664
Solvation:	-7.92019
Coulombic:	-64.0301

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value