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Chemical ID: 6839573

CCOc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc5ccccc5c4

Chemical ID:

6839573

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc5ccccc5c4

InChi [?]:

InChI=1/C26H21N3O3S/c1-2-32-21-11-9-20(10-12-21)28-23(30)14-29-16-27-25-24(26(29)31)22(15-33-25)19-8-7-17-5-3-4-6-18(17)13-19/h3-13,15-16H,2,14H2,1H3,(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,2,29,30,28,31,26,25,6,8,5,9,33,13,22,15,27,32,24,7,4,21,11,18,17,19,16,10,14,12,20,3,23/E:(9,10)(11,12)/rA:33nCCOCCCCCCNCOCNCNCCCOCCSCCCCCCCCCC/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;s27;d28;s29;d30;d27s31;d24s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₁N₃O₃S
All Atoms:	54
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.739
Area:	675.03
Solvation:	-5.13677
Coulombic:	-50.9661

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	455.529
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.39
LogP (Chemaxon):	4.82

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