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Chemical ID: 6883293

Cc1ccc(cc1C)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C)c4ccccc4

Chemical ID:

6883293

Name [?]:

N-(3,4-dimethylphenyl)-2-(8-methyl-5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-acetamide

SMILES [?]:

Cc1ccc(cc1C)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C)c4ccccc4

InChi [?]:

InChI=1/C23H21N3O2S/c1-14-9-10-18(11-15(14)2)25-19(27)12-26-13-24-22-21(23(26)28)20(16(3)29-22)17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,8,23,27,26,28,25,29,3,4,6,12,14,2,7,21,24,5,10,20,17,16,18,15,9,13,11,19,22/E:(5,6)(7,8)/rA:29nCCCCCCCCNCOCNCNCCCOCCSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s20;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃O₂S
All Atoms:	50
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6154
Area:	614.963
Solvation:	-3.75868
Coulombic:	-43.3464

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	403.498
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.51
LogP (Chemaxon):	4.66

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