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Chemical ID: 6851697
Chemical ID:
6851697
Name [?]:
ethyl 4-(4-chlorophenyl)-2-(2-fluorobenzoyl)amino-5-methyl-thiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(c(sc1NC(=O)c2ccccc2F)C)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H17ClFNO3S/c1-3-27-21(26)18-17(13-8-10-14(22)11-9-13)12(2)28-20(18)24-19(25)15-6-4-5-7-16(15)23/h4-11H,3H2,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,21,2,16,17,15,18,23,27,24,26,8,22,25,14,19,7,6,12,10,4,28,20,11,13,5,3,9/E:(8,9)(10,11)/rA:28nCCOCOCCCSCNCOCCCCCCFCCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;s8;s7;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17ClFNO3S |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1128 |
Area: | 619.312 |
Solvation: | -4.36998 |
Coulombic: | -45.8474 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 417.882 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.62 |
LogP (Chemaxon): | 5.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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