Chemical ID: 6148450

COc1cccc(c1)N2C(=O)C3C(N(OC3C2=O)c4ccccc4)c5cccs5
Chemical ID:
6148450
Name [?]:
7-(3-methoxyphenyl)-3-phenyl-2-(2-thienyl)-4-oxa-3,7-diazabicyclo[3.3.0]octane-6,8-dione
SMILES [?]:
COc1cccc(c1)N2C(=O)C3C(N(OC3C2=O)c4ccccc4)c5cccs5
InChi [?]:
InChI=1/C22H18N2O4S/c1-27-16-10-5-9-15(13-16)23-21(25)18-19(17-11-6-12-29-17)24(28-20(18)22(23)26)14-7-3-2-4-8-14/h2-13,18-20H,1H3
InChi Info:
AuxInfo=1/0/N:1,22,21,23,5,27,20,24,6,4,26,28,8,19,7,3,25,12,13,16,10,17,9,14,11,18,2,15,29/E:(3,4)(7,8)/rA:29cCOCCCCCCNCOCCNOCCOCCCCCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;s12s15;s9s16;d17;s14;s19;d20;s21;d22;d19s23;s13;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H18N2O4S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:4
ZAP Information [?]
Total:7.99448
Area:564.458
Solvation:-6.11697
Coulombic:-38.6217
Bond Count [?]
All:33
Single:23
Double:10
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:406.455
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.26
LogP (Chemaxon):3.39

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Descriptor Annotations

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