Chemical ID: 4931457

CCOC(=O)CC(=O)CSc1c(c(=O)n(c(=S)n1c2ccccc2)c3ccccc3)c4ccccc4
Chemical ID:
4931457
Name [?]:
ethyl 3-oxo-4-(6-oxo-1,3,5-triphenyl-2-thioxo-pyrimidin-4-yl)sulfanyl-butanoate
SMILES [?]:
CCOC(=O)CC(=O)CSc1c(c(=O)n(c(=S)n1c2ccccc2)c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C28H24N2O4S2/c1-2-34-24(32)18-23(31)19-36-27-25(20-12-6-3-7-13-20)26(33)29(21-14-8-4-9-15-21)28(35)30(27)22-16-10-5-11-17-22/h3-17H,2,18-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,34,28,22,33,35,27,29,21,23,32,36,26,30,20,24,6,9,31,25,19,7,4,12,13,11,16,15,18,8,5,14,3,17,10/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:36nCCOCOCCOCSCCCONCSNCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;s10;d11;s12;d13;s13;s15;d16;s11s16;s18;s19;d20;s21;d22;d19s23;s15;s25;d26;s27;d28;d25s29;s12;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H24N2O4S2
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:12.232
Area:732.05
Solvation:-6.06926
Coulombic:-50.3119
Bond Count [?]
All:39
Single:25
Double:14
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:516.633
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:6.11
LogP (Chemaxon):6.08

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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