Chemical ID: 4357924

CCOc1cc(ccc1O)C2C(=C(NC(=S)N2)C)C(=O)OC(C)C
Chemical ID:
4357924
Name [?]:
isopropyl 4-(3-ethoxy-4-hydroxy-phenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCOc1cc(ccc1O)C2C(=C(NC(=S)N2)C)C(=O)OC(C)C
InChi [?]:
InChI=1/C17H22N2O4S/c1-5-22-13-8-11(6-7-12(13)20)15-14(16(21)23-9(2)3)10(4)18-17(24)19-15/h6-9,15,20H,5H2,1-4H3,(H2,18,19,24)
InChi Info:
AuxInfo=1/1/N:1,23,24,18,2,7,8,5,22,13,6,9,4,12,11,19,15,14,17,10,20,3,21,16/E:(2,3)/rA:24cCCOCCCCCCOCCCNCSNCCOOCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;d12;s13;s14;d15;s11s15;s13;s12;d19;s19;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H22N2O4S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:9.56783
Area:533.821
Solvation:-3.77769
Coulombic:-67.4051
Bond Count [?]
All:25
Single:19
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:350.434
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:2.88
LogP (Chemaxon):1.52

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Descriptor Annotations

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