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Chemical ID: 4233846
Chemical ID:
4233846
Name [?]:
methyl 4-oxo-2-[3-(trifluoromethyl)phenyl]amino-thiophene-3-carboxylate
SMILES [?]:
COC(=O)C1=C(SCC1=O)Nc2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C13H10F3NO3S/c1-20-12(19)10-9(18)6-21-11(10)17-8-4-2-3-7(5-8)13(14,15)16/h2-5,17H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,17,8,16,12,9,5,6,3,18,19,20,21,11,10,4,2,7/E:(14,15,16)/rA:21nCOCOCCSCCONCCCCCCCFFF/rB:s1;s2;d3;s3;d5;s6;s7;s5s8;d9;s6;s11;s12;d13;s14;d15;d12s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10F3NO3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.47603 |
Area: | 453.044 |
Solvation: | -3.85007 |
Coulombic: | -55.9635 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 317.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.88 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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