Chemical ID: 5993749

CCN1C(=C(C(NC1=S)c2cccc(c2)NC(=O)c3ccccc3F)C(=O)OCC)C
Chemical ID:
5993749
Name [?]:
ethyl 1-ethyl-4-[3-(2-fluorobenzoyl)aminophenyl]-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2cccc(c2)NC(=O)c3ccccc3F)C(=O)OCC)C
InChi [?]:
InChI=1/C23H24FN3O3S/c1-4-27-14(3)19(22(29)30-5-2)20(26-23(27)31)15-9-8-10-16(13-15)25-21(28)17-11-6-7-12-18(17)24/h6-13,20H,4-5H2,1-3H3,(H,25,28)(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,30,31,2,29,21,22,12,11,13,20,23,15,4,10,14,19,24,5,6,17,26,8,25,16,7,3,18,27,28,9/rA:31cCCNCCCNCSCCCCCCNCOCCCCCCFCOOCCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;s5;d26;s26;s28;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H24FN3O3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:11.434
Area:627.754
Solvation:-4.25988
Coulombic:-64.2172
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:4.35
LogP (Chemaxon):3.08

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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