Chemical ID: 5994209

CCN1C(=C(C(NC1=S)c2cccc(c2)NC(=O)Nc3ccccc3F)C(=O)OCC)C
Chemical ID:
5994209
Name [?]:
ethyl 1-ethyl-4-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2cccc(c2)NC(=O)Nc3ccccc3F)C(=O)OCC)C
InChi [?]:
InChI=1/C23H25FN4O3S/c1-4-28-14(3)19(21(29)31-5-2)20(27-23(28)32)15-9-8-10-16(13-15)25-22(30)26-18-12-7-6-11-17(18)24/h6-13,20H,4-5H2,1-3H3,(H,27,32)(H2,25,26,30)
InChi Info:
AuxInfo=1/1/N:1,31,32,2,30,23,22,12,11,13,24,21,15,4,10,14,25,20,5,6,27,17,8,26,16,19,7,3,28,18,29,9/rA:32cCCNCCCNCSCCCCCCNCONCCCCCCFCOOCCC/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;s25;s5;d27;s27;s29;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H25FN4O3S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:12.7731
Area:645.96
Solvation:-3.3759
Coulombic:-78.4213
Bond Count [?]
All:34
Single:24
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:456.534
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:3.84
LogP (Chemaxon):2.84

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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