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Chemical ID: 3940227
Chemical ID:
3940227
Name [?]:
N-(4-fluorophenyl)-N-[p-tolyl-(2-thienylmethylcarbamoyl)methyl]-thiophene-2-carboxamide
SMILES [?]:
Cc1ccc(cc1)C(C(=O)NCc2cccs2)N(c3ccc(cc3)F)C(=O)c4cccs4
InChi [?]:
InChI=1/C25H21FN2O2S2/c1-17-6-8-18(9-7-17)23(24(29)27-16-21-4-2-14-31-21)28(20-12-10-19(26)11-13-20)25(30)22-5-3-15-32-22/h2-15,23H,16H2,1H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,15,30,14,29,3,7,4,6,21,23,20,24,16,31,12,2,5,22,19,13,28,8,9,26,25,11,18,10,27,17,32/E:(6,7)(8,9)(10,11)(12,13)/rA:32cCCCCCCCCCONCCCCCSNCCCCCCFCOCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s8;s18;s19;d20;s21;d22;d19s23;s22;s18;d26;s26;d28;s29;d30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21FN2O2S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4481 |
Area: | 649.523 |
Solvation: | -3.79001 |
Coulombic: | -46.7091 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 464.577 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.28 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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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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