Chemical ID: 6615989

CCOc1ccc(cc1OCC)C2C(=C(NC(=S)N2)C)C(=O)OCc3ccccc3
Chemical ID:
6615989
Name [?]:
benzyl 4-(3,4-diethoxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCOc1ccc(cc1OCC)C2C(=C(NC(=S)N2)C)C(=O)OCc3ccccc3
InChi [?]:
InChI=1/C23H26N2O4S/c1-4-27-18-12-11-17(13-19(18)28-5-2)21-20(15(3)24-23(30)25-21)22(26)29-14-16-9-7-6-8-10-16/h6-13,21H,4-5,14H2,1-3H3,(H2,24,25,30)
InChi Info:
AuxInfo=1/1/N:1,12,20,2,11,28,27,29,26,30,6,5,8,24,15,25,7,4,9,14,13,21,17,16,19,22,3,10,23,18/E:(7,8)(9,10)/rA:30cCCOCCCCCCOCCCCCNCSNCCOOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;d14;s15;s16;d17;s13s17;s15;s14;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H26N2O4S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:11.0628
Area:656.082
Solvation:-5.33927
Coulombic:-59.6687
Bond Count [?]
All:32
Single:23
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:426.53
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.18
LogP (Chemaxon):2.91

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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