Chemical ID: 5521080

c1ccc(c(c1)C=C(C#N)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F
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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