Chemical ID: 7155466

Cn1cc(cn1)C(=O)Nc2c(c3c(s2)CCC3)C(=O)OC
Chemical ID:
7155466
Name [?]:
methyl 7-(1-methylpyrazol-4-yl)carbonylamino-6-thiabicyclo[3.3.0]octa-7,9-diene-8-carboxylate
SMILES [?]:
Cn1cc(cn1)C(=O)Nc2c(c3c(s2)CCC3)C(=O)OC
InChi [?]:
InChI=1/C14H15N3O3S/c1-17-7-8(6-15-17)12(18)16-13-11(14(19)20-2)9-4-3-5-10(9)21-13/h6-7H,3-5H2,1-2H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,21,16,17,15,5,3,4,12,13,11,7,10,18,6,9,2,8,19,20,14/rA:21nCNCCCNCONCCCCSCCCCOOC/rB:s1;s2;d3;s4;s2d5;s4;d7;s7;s9;d10;s11;d12;s10s13;s13;s15;s12s16;s11;d18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H15N3O3S
All Atoms:36
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:8.70405
Area:500.196
Solvation:-3.80084
Coulombic:-42.6623
Bond Count [?]
All:23
Single:17
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:305.353
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:1.0
LogP (Chemaxon):1.6

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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