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Chemical ID: 5521080
Chemical ID:
5521080
Name [?]:
2-cyano-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-3-(2-fluorophenyl)-prop-2-enamide
SMILES [?]:
c1ccc(c(c1)C=C(C#N)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F
InChi [?]:
InChI=1/C19H14FN3OS/c20-16-7-3-1-5-12(16)9-13(10-21)18(24)23-19-15(11-22)14-6-2-4-8-17(14)25-19/h1,3,5,7,9H,2,4,6,8H2,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,21,2,20,6,22,3,19,7,9,23,5,8,16,15,4,17,11,14,25,10,24,13,12,18/rA:25nCCCCCCCCCNCONCCCCSCCCCCNF/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;t9;s8;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;s20;s16s21;s15;t23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14FN3OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5964 |
Area: | 551.824 |
Solvation: | -3.19926 |
Coulombic: | -32.7733 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 351.398 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.73 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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