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Chemical ID: 4931457
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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