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Chemical ID: 6883287

Cc1ccc(cc1NC(=O)Cn2cnc3c(c2=O)c(c(s3)C)c4ccccc4)Cl

Chemical ID:

6883287

Name [?]:

N-(5-chloro-2-methyl-phenyl)-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(cc1NC(=O)Cn2cnc3c(c2=O)c(c(s3)C)c4ccccc4)Cl

InChi [?]:

InChI=1/C22H18ClN3O2S/c1-13-8-9-16(23)10-17(13)25-18(27)11-26-12-24-21-20(22(26)28)19(14(2)29-21)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,22,26,25,27,24,28,3,4,6,11,13,2,20,23,5,7,9,19,16,15,17,29,14,8,12,10,18,21/E:(4,5)(6,7)/rA:29nCCCCCCCNCOCNCNCCCOCCSCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s12s16;d17;s16;d19;s15s20;s20;s19;s23;d24;s25;d26;d23s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈ClN₃O₂S
All Atoms:	47
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.943
Area:	623.267
Solvation:	-3.6387
Coulombic:	-43.8453

Bond Count [?]

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

Chemical Properties

Molecular Weight:	423.916
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.48
LogP (Chemaxon):	4.06

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

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Chemical Mix	Source	External ID	Descriptor	Value