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Chemical ID: 4156539
Chemical ID:
4156539
Name [?]:
ethyl 4-phenyl-2-(4-phenylbenzoyl)amino-thiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(csc1NC(=O)c2ccc(cc2)c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C26H21NO3S/c1-2-30-26(29)23-22(20-11-7-4-8-12-20)17-31-25(23)27-24(28)21-15-13-19(14-16-21)18-9-5-3-6-10-18/h3-17H,2H2,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,23,29,22,24,28,30,21,25,27,31,16,18,15,19,8,20,17,26,14,7,6,12,10,4,11,13,5,3,9/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:31nCCOCOCCCSCNCOCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;d21;s22;d23;d20s24;s7;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H21NO3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3351 |
Area: | 664.731 |
Solvation: | -3.28314 |
Coulombic: | -45.2935 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 427.516 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.93 |
LogP (Chemaxon): | 6.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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