Chemical ID: 7162071

Cc1c(sc(c1C(=O)OC)NC(=O)Cn2c(c(c(n2)C(F)(F)F)[N+](=O)[O-])C)C
Chemical ID:
7162071
Name [?]:
methyl 4,5-dimethyl-2-[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino-thiophene-3-carboxylate
SMILES [?]:
Cc1c(sc(c1C(=O)OC)NC(=O)Cn2c(c(c(n2)C(F)(F)F)[N+](=O)[O-])C)C
InChi [?]:
InChI=1/C15H15F3N4O5S/c1-6-8(3)28-13(10(6)14(24)27-4)19-9(23)5-21-7(2)11(22(25)26)12(20-21)15(16,17)18/h5H2,1-4H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,27,28,10,14,2,16,3,12,6,17,18,5,7,20,21,22,23,11,19,15,24,13,8,25,26,9,4/E:(16,17,18)(25,26)/CRV:22.5/rA:28nCCCSCCCOOCNCOCNCCCNCFFFN+OO-CC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5;s11;d12;s12;s14;s15;d16;s17;s15d18;s18;s20;s20;s20;s17;d24;s24;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H15F3N4O5S
All Atoms:43
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:5.10192
Area:597.67
Solvation:-9.83983
Coulombic:-72.5316
Bond Count [?]
All:29
Single:22
Double:7
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:420.365
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.22
LogP (Chemaxon):2.91

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Descriptor Annotations

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