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Chemical ID: 4159234

Cc1cc(ccc1NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)OC)Cl

Chemical ID:

4159234

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)OC)Cl

InChi [?]:

InChI=1/C22H18ClN3O3S/c1-13-9-15(23)5-8-18(13)25-19(27)10-26-12-24-21-20(22(26)28)17(11-30-21)14-3-6-16(29-2)7-4-14/h3-9,11-12H,10H2,1-2H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,29,23,27,5,24,26,6,3,11,20,13,2,22,4,25,19,7,9,16,15,17,30,14,8,12,10,18,28,21/E:(3,4)(6,7)/rA:30nCCCCCCCNCOCNCNCCCOCCSCCCCCCOCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s12s16;d17;s16;d19;s15s20;s19;s22;d23;s24;d25;d22s26;s25;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈ClN₃O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0551
Area:	642.743
Solvation:	-5.01342
Coulombic:	-50.0428

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	439.915
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.55
LogP (Chemaxon):	3.81

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

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Chemical Mix	Source	External ID	Descriptor	Value