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Chemical ID: 5289657
Chemical ID:
5289657
Name [?]:
methyl 2-isopropylsulfanyl-4-oxo-3-phenyl-quinazoline-7-carboxylate
SMILES [?]:
CC(C)Sc1nc2cc(ccc2c(=O)n1c3ccccc3)C(=O)OC
InChi [?]:
InChI=1/C19H18N2O3S/c1-12(2)25-19-20-16-11-13(18(23)24-3)9-10-15(16)17(22)21(19)14-7-5-4-6-8-14/h4-12H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,25,19,18,20,17,21,10,11,8,2,9,16,12,7,13,22,5,6,15,14,23,24,4/E:(1,2)(5,6)(7,8)/rA:25nCCCSCNCCCCCCCONCCCCCCCOOC/rB:s1;s2;s2;s4;d5;s6;s7;d8;s9;d10;d7s11;s12;d13;s5s13;s15;s16;d17;s18;d19;d16s20;s9;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2717 |
Area: | 554.157 |
Solvation: | -2.58219 |
Coulombic: | -44.6266 |
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: | 3.75 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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