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Chemical ID: 4160152

Cc1c(cccc1Cl)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C)c4ccccc4

Chemical ID:

4160152

Name [?]:

N-(3-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 [?]:

Cc1c(cccc1Cl)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C)c4ccccc4

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,23,27,26,28,5,25,29,6,4,12,14,2,21,24,7,3,10,20,17,16,18,8,15,9,13,11,19,22/E:(4,5)(7,8)/rA:29nCCCCCCCClNCOCNCNCCCOCCSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;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:	C₂₂H₁₈ClN₃O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9649
Area:	621.117
Solvation:	-3.563
Coulombic:	-44.0336

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