Chemical ID: 7161610

COc1ccc(cc1)c2ccnc(n2)SCC(=O)Nc3ccc(c(c3)Cl)F
Chemical ID:
7161610
Name [?]:
N-(3-chloro-4-fluoro-phenyl)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-acetamide
SMILES [?]:
COc1ccc(cc1)c2ccnc(n2)SCC(=O)Nc3ccc(c(c3)Cl)F
InChi [?]:
InChI=1/C19H15ClFN3O2S/c1-26-14-5-2-12(3-6-14)17-8-9-22-19(24-17)27-11-18(25)23-13-4-7-16(21)15(20)10-13/h2-10H,11H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,5,7,21,4,8,22,10,11,25,16,6,20,3,24,23,9,17,13,26,27,12,19,14,18,2,15/E:(2,3)(5,6)/rA:27nCOCCCCCCCCCNCNSCCONCCCCCCClF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;d9s13;s13;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15ClFN3O2S
All Atoms:42
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.0847
Area:615.708
Solvation:-5.308
Coulombic:-42.848
Bond Count [?]
All:29
Single:19
Double:10
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:403.859
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.76
LogP (Chemaxon):4.5

Name Annotations

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Descriptor Annotations

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