Chemical ID: 4718004

Cc1cccc(c1)Oc2c3c(nc(n2)SCc4ccccc4Cl)CCCC3
Chemical ID:
4718004
Name [?]:
2-[(2-chlorophenyl)methylsulfanyl]-4-(3-methylphenoxy)-5,6,7,8-tetrahydroquinazoline
SMILES [?]:
Cc1cccc(c1)Oc2c3c(nc(n2)SCc4ccccc4Cl)CCCC3
InChi [?]:
InChI=1/C22H21ClN2OS/c1-15-7-6-9-17(13-15)26-21-18-10-3-5-12-20(18)24-22(25-21)27-14-16-8-2-4-11-19(16)23/h2,4,6-9,11,13H,3,5,10,12,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,26,20,25,4,3,18,5,27,21,24,7,16,2,17,6,10,22,11,9,13,23,12,14,8,15/rA:27nCCCCCCCOCCCNCNSCCCCCCCClCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;d9s13;s13;s15;s16;s17;d18;s19;d20;d17s21;s22;s11;s24;s25;s10s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21ClN2OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.5476
Area:569.219
Solvation:-1.6829
Coulombic:-24.5007
Bond Count [?]
All:30
Single:21
Double:9
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:396.934
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:6.19
LogP (Chemaxon):7.19

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Descriptor Annotations

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