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Chemical ID: 6883265

CCOc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)cc(s3)c4ccccc4

Chemical ID:

6883265

Name [?]:

N-(4-ethoxyphenyl)-2-(5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-acetamide

SMILES [?]:

CCOc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)cc(s3)c4ccccc4

InChi [?]:

InChI=1/C22H19N3O3S/c1-2-28-17-10-8-16(9-11-17)24-20(26)13-25-14-23-21-18(22(25)27)12-19(29-21)15-6-4-3-5-7-15/h3-12,14H,2,13H2,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,2,27,26,28,25,29,6,8,5,9,21,13,15,24,7,4,18,22,11,17,19,16,10,14,12,20,3,23/E:(4,5)(6,7)(8,9)(10,11)/rA:29nCCOCCCCCCNCOCNCNCCCOCCSCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉N₃O₃S
All Atoms:	48
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9048
Area:	631.821
Solvation:	-4.89073
Coulombic:	-50.6096

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	405.471
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.79
LogP (Chemaxon):	3.56

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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