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Chemical ID: 4519640
Chemical ID:
4519640
Name [?]:
ethyl 2-(3-nitrobenzoyl)amino-4-phenyl-thiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(csc1NC(=O)c2cccc(c2)[N+](=O)[O-])c3ccccc3
InChi [?]:
InChI=1/C20H16N2O5S/c1-2-27-20(24)17-16(13-7-4-3-5-8-13)12-28-19(17)21-18(23)14-9-6-10-15(11-14)22(25)26/h3-12H,2H2,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,26,25,27,16,24,28,15,17,19,8,23,14,18,7,6,12,10,4,11,20,13,5,21,22,3,9/E:(4,5)(7,8)(25,26)/CRV:22.5/rA:28nCCOCOCCCSCNCOCCCCCCN+OO-CCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s7;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N2O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.32515 |
Area: | 610.09 |
Solvation: | -8.9271 |
Coulombic: | -53.1836 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.75 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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