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Chemical ID: 4196547
Chemical ID:
4196547
Name [?]:
isopropyl 2-amino-4-(2,5-dimethylphenyl)-thiophene-3-carboxylate
SMILES [?]:
Cc1ccc(c(c1)c2csc(c2C(=O)OC(C)C)N)C
InChi [?]:
InChI=1/C16H19NO2S/c1-9(2)19-16(18)14-13(8-20-15(14)17)12-7-10(3)5-6-11(12)4/h5-9H,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:17,18,1,20,3,4,7,9,16,2,5,6,8,12,11,13,19,14,15,10/E:(1,2)/rA:20nCCCCCCCCCSCCCOOCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;s10;s8d11;s12;d13;s13;s15;s16;s16;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19NO2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2046 |
Area: | 474.089 |
Solvation: | -1.64763 |
Coulombic: | -38.3519 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 289.394 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.53 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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