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Chemical ID: 6898228

CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccc5ccccc5c4

Chemical ID:

6898228

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccc5ccccc5c4

InChi [?]:

InChI=1/C27H23N3O2S/c1-3-18-8-12-22(13-9-18)29-25(31)17(2)30-16-28-26-24(27(30)32)23(15-33-26)21-11-10-19-6-4-5-7-20(19)14-21/h4-17H,3H2,1-2H3,(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,13,2,29,30,28,31,4,8,26,25,5,7,33,22,15,12,3,27,32,24,6,21,18,10,17,19,16,9,14,11,20,23/E:(8,9)(12,13)/rA:33cCCCCCCCCNCOCCNCNCCCOCCSCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s12;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:	C₂₇H₂₃N₃O₂S
All Atoms:	56
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.4933
Area:	677.48
Solvation:	-3.44373
Coulombic:	-45.7543

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	453.557
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.48
LogP (Chemaxon):	6.13

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

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

Chemical Mix	Source	External ID	Descriptor	Value