Chemical ID: 5993822

CCN1C(=C(C(NC1=S)c2cccc(c2)NC(=O)Cc3ccc(cc3)F)C(=O)OC)C
Chemical ID:
5993822
Name [?]:
methyl 1-ethyl-4-[3-[2-(4-fluorophenyl)acetyl]aminophenyl]-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2cccc(c2)NC(=O)Cc3ccc(cc3)F)C(=O)OC)C
InChi [?]:
InChI=1/C23H24FN3O3S/c1-4-27-14(2)20(22(29)30-3)21(26-23(27)31)16-6-5-7-18(13-16)25-19(28)12-15-8-10-17(24)11-9-15/h5-11,13,21H,4,12H2,1-3H3,(H,25,28)(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,31,30,2,12,11,13,21,25,22,24,19,15,4,20,10,23,14,17,5,6,27,8,26,16,7,3,18,28,29,9/E:(8,9)(10,11)/rA:31cCCNCCCNCSCCCCCCNCOCCCCCCCFCOOCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;s5;d27;s27;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H24FN3O3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:11.6442
Area:640.728
Solvation:-4.37403
Coulombic:-62.9933
Bond Count [?]
All:33
Single:23
Double:10
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:441.519
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:3.74
LogP (Chemaxon):2.86

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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