Chemical ID: 4718035

COc1ccc(cc1)Oc2c3c(nc(n2)SCc4ccccc4Cl)CCCC3
Chemical ID:
4718035
Name [?]:
2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenoxy)-5,6,7,8-tetrahydroquinazoline
SMILES [?]:
COc1ccc(cc1)Oc2c3c(nc(n2)SCc4ccccc4Cl)CCCC3
InChi [?]:
InChI=1/C22H21ClN2O2S/c1-26-16-10-12-17(13-11-16)27-21-18-7-3-5-9-20(18)24-22(25-21)28-14-15-6-2-4-8-19(15)23/h2,4,6,8,10-13H,3,5,7,9,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,27,21,26,19,28,22,25,4,8,5,7,17,18,3,6,11,23,12,10,14,24,13,15,2,9,16/E:(10,11)(12,13)/rA:28nCOCCCCCCOCCCNCNSCCCCCCCClCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;d10s14;s14;s16;s17;s18;d19;s20;d21;d18s22;s23;s12;s25;s26;s11s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21ClN2O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.4856
Area:576.808
Solvation:-2.93456
Coulombic:-30.768
Bond Count [?]
All:31
Single:22
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:412.933
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.67
LogP (Chemaxon):6.47

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Descriptor Annotations

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