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Chemical ID: 6574829
Chemical ID:
6574829
Name [?]:
methyl 4-(4-fluorophenyl)-2-[4-(trifluoromethyl)benzoyl]amino-thiophene-3-carboxylate
SMILES [?]:
COC(=O)c1c(csc1NC(=O)c2ccc(cc2)C(F)(F)F)c3ccc(cc3)F
InChi [?]:
InChI=1/C20H13F4NO3S/c1-28-19(27)16-15(11-4-8-14(21)9-5-11)10-29-18(16)25-17(26)12-2-6-13(7-3-12)20(22,23)24/h2-10H,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,14,18,24,28,15,17,25,27,7,23,13,16,26,6,5,11,9,3,19,29,20,21,22,10,12,4,2,8/E:(2,3)(4,5)(6,7)(8,9)(22,23,24)/rA:29nCOCOCCCSCNCOCCCCCCCFFFCCCCCCF/rB:s1;s2;d3;s3;s5;d6;s7;d5s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;s19;s19;s6;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13F4NO3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.84918 |
Area: | 585.551 |
Solvation: | -4.78959 |
Coulombic: | -64.3378 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 423.382 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.65 |
LogP (Chemaxon): | 5.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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