ChemDB: Chemical Search
Download
Chemical ID: 4309533
Chemical ID:
4309533
Name [?]:
ethyl 4-ethyl-5-methyl-2-(4-methyl-3-nitro-benzoyl)amino-thiophene-3-carboxylate
SMILES [?]:
CCc1c(sc(c1C(=O)OCC)NC(=O)c2ccc(c(c2)[N+](=O)[O-])C)C
InChi [?]:
InChI=1/C18H20N2O5S/c1-5-13-11(4)26-17(15(13)18(22)25-6-2)19-16(21)12-8-7-10(3)14(9-12)20(23)24/h7-9H,5-6H2,1-4H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,12,25,26,2,11,18,17,21,19,4,16,3,20,7,14,6,8,13,22,15,9,23,24,10,5/E:(23,24)/CRV:20.5/rA:26nCCCCSCCCOOCCNCOCCCCCCN+OO-CC/rB:s1;s2;d3;s4;s5;s3d6;s7;d8;s8;s10;s11;s6;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;d22;s22;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N2O5S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.07061 |
Area: | 597.862 |
Solvation: | -7.87593 |
Coulombic: | -52.4743 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 376.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.58 |
LogP (Chemaxon): | 4.52 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|