Chemical ID: 5926255

CCCNC(=O)CCCSc1nc2ccccc2c(=O)n1c3cccc(c3)Cl
Chemical ID:
5926255
Name [?]:
4-[3-(3-chlorophenyl)-4-oxo-quinazolin-2-yl]sulfanyl-N-propyl-butanamide
SMILES [?]:
CCCNC(=O)CCCSc1nc2ccccc2c(=O)n1c3cccc(c3)Cl
InChi [?]:
InChI=1/C21H22ClN3O2S/c1-2-12-23-19(26)11-6-13-28-21-24-18-10-4-3-9-17(18)20(27)25(21)16-8-5-7-15(22)14-16/h3-5,7-10,14H,2,6,11-13H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,24,8,25,23,17,14,7,3,9,27,26,22,18,13,5,19,11,28,4,12,21,6,20,10/rA:28nCCCNCOCCCSCNCCCCCCCONCCCCCCCl/rB:s1;s2;s3;s4;d5;s5;s7;s8;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:13.4171
Area:658.908
Solvation:-3.05559
Coulombic:-45.7543
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:415.937
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.18
LogP (Chemaxon):4.44

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