Chemical ID: 5926233

CC(C)CCNC(=O)CSc1nc2ccccc2c(=O)n1c3cccc(c3)Cl
Chemical ID:
5926233
Name [?]:
2-[3-(3-chlorophenyl)-4-oxo-quinazolin-2-yl]sulfanyl-N-isopentyl-acetamide
SMILES [?]:
CC(C)CCNC(=O)CSc1nc2ccccc2c(=O)n1c3cccc(c3)Cl
InChi [?]:
InChI=1/C21H22ClN3O2S/c1-14(2)10-11-23-19(26)13-28-21-24-18-9-4-3-8-17(18)20(27)25(21)16-7-5-6-15(22)12-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,3,16,15,24,25,23,17,14,4,5,27,9,2,26,22,18,13,7,19,11,28,6,12,21,8,20,10/E:(1,2)/rA:28nCCCCCNCOCSCNCCCCCCCONCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;s18;d19;s11s19;s21;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22ClN3O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:13.2045
Area:649.688
Solvation:-3.03772
Coulombic:-46.1245
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:415.937
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.54
LogP (Chemaxon):4.52

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