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Chemical ID: 5650178
Chemical ID:
5650178
Name [?]:
5-methyl-2-(3-methylbenzoyl)amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES [?]:
Cc1cccc(c1)C(=O)Nc2c(c3c(s2)CCC(C3)C)C(=O)N
InChi [?]:
InChI=1/C18H20N2O2S/c1-10-4-3-5-12(8-10)17(22)20-18-15(16(19)21)13-9-11(2)6-7-14(13)23-18/h3-5,8,11H,6-7,9H2,1-2H3,(H2,19,21)(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,20,4,3,5,17,16,7,19,2,18,6,13,14,12,21,8,11,23,10,22,9,15/rA:23cCCCCCCCCONCCCCSCCCCCCON/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;s17;s13s18;s18;s12;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N2O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4934 |
Area: | 528.253 |
Solvation: | -2.71295 |
Coulombic: | -48.5006 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 328.43 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.97 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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