Chemical ID: 4309533

CCc1c(sc(c1C(=O)OCC)NC(=O)c2ccc(c(c2)[N+](=O)[O-])C)C
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

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Descriptor Annotations

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