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Chemical ID: 4899426
Chemical ID:
4899426
Name [?]:
methyl 2-ethylsulfanyl-4-oxo-3-phenyl-quinazoline-7-carboxylate
SMILES [?]:
CCSc1nc2cc(ccc2c(=O)n1c3ccccc3)C(=O)OC
InChi [?]:
InChI=1/C18H16N2O3S/c1-3-24-18-19-15-11-12(17(22)23-2)9-10-14(15)16(21)20(18)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,18,17,19,16,20,9,10,7,8,15,11,6,12,21,4,5,14,13,22,23,3/E:(5,6)(7,8)/rA:24nCCSCNCCCCCCCONCCCCCCCOOC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s11;d12;s4s12;s14;s15;d16;s17;d18;d15s19;s8;d21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8576 |
Area: | 538.756 |
Solvation: | -2.61136 |
Coulombic: | -44.2883 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 340.397 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.45 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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