Chemical ID: 6408855

COc1cccc(c1)NC(=O)CSc2[nH]c(=O)c(c(n2)c3ccccc3)C#N
Chemical ID:
6408855
Name [?]:
2-[(5-cyano-4-oxo-6-phenyl-3H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)-acetamide
SMILES [?]:
COc1cccc(c1)NC(=O)CSc2[nH]c(=O)c(c(n2)c3ccccc3)C#N
InChi [?]:
InChI=1/C20H16N4O3S/c1-27-15-9-5-8-14(10-15)22-17(25)12-28-20-23-18(13-6-3-2-4-7-13)16(11-21)19(26)24-20/h2-10H,12H2,1H3,(H,22,25)(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,5,22,26,6,4,8,27,12,21,7,3,18,10,19,16,14,28,9,20,15,11,17,2,13/E:(3,4)(6,7)/rA:28nCOCCCCCCNCOCSCNCOCCNCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;s15;d16;s16;d18;d14s19;s19;s21;d22;s23;d24;d21s25;s18;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H16N4O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.4212
Area:619.482
Solvation:-5.06585
Coulombic:-57.5865
Bond Count [?]
All:30
Single:19
Double:10
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:392.432
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.08
LogP (Chemaxon):3.21

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue