Chemical ID: 4091406

Cc1cccc(c1)n2c(=O)c3ccccc3nc2SC(C)C(=O)OC
Chemical ID:
4091406
Name [?]:
methyl 2-[3-(m-tolyl)-4-oxo-quinazolin-2-yl]sulfanylpropanoate
SMILES [?]:
Cc1cccc(c1)n2c(=O)c3ccccc3nc2SC(C)C(=O)OC
InChi [?]:
InChI=1/C19H18N2O3S/c1-12-7-6-8-14(11-12)21-17(22)15-9-4-5-10-16(15)20-19(21)25-13(2)18(23)24-3/h4-11,13H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,25,13,14,4,3,5,12,15,7,2,20,6,11,16,9,22,18,17,8,10,23,24,19/rA:25cCCCCCCCNCOCCCCCCNCSCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s8d17;s18;s19;s20;s20;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H18N2O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:10.8788
Area:550.113
Solvation:-2.87406
Coulombic:-43.5695
Bond Count [?]
All:27
Single:18
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:354.424
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.32
LogP (Chemaxon):4.12

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Descriptor Annotations

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