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Chemical ID: 5380512
Chemical ID:
5380512
Name [?]:
6-ethyl-N-thiazol-2-yl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES [?]:
CCC1CCc2c(csc2C1)C(=O)Nc3nccs3
InChi [?]:
InChI=1/C14H16N2OS2/c1-2-9-3-4-10-11(8-19-12(10)7-9)13(17)16-14-15-5-6-18-14/h5-6,8-9H,2-4,7H2,1H3,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,4,5,17,18,11,8,3,6,7,10,12,15,16,14,13,19,9/rA:19cCCCCCCCCSCCCONCNCCS/rB:s1;s2;s3;s4;s5;s6;d7;s8;d6s9;s3s10;s7;d12;s12;s14;d15;s16;d17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N2OS2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.39138 |
Area: | 473.264 |
Solvation: | -2.44023 |
Coulombic: | -27.0523 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 292.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.37 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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