Chemical ID: 4519640

CCOC(=O)c1c(csc1NC(=O)c2cccc(c2)[N+](=O)[O-])c3ccccc3
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

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Descriptor Annotations

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