Chemical ID: 6835766

c1ccc(cc1)c2csc3c2c(=O)n(cn3)CCOc4ccccc4
Chemical ID:
6835766
Name [?]:
4-(2-phenoxyethyl)-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
c1ccc(cc1)c2csc3c2c(=O)n(cn3)CCOc4ccccc4
InChi [?]:
InChI=1/C20H16N2O2S/c23-20-18-17(15-7-3-1-4-8-15)13-25-19(18)21-14-22(20)11-12-24-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2
InChi Info:
AuxInfo=1/0/N:1,23,2,6,22,24,3,5,21,25,17,18,8,15,4,20,7,11,10,12,16,14,13,19,9/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCCCCCCCCSCCCONCNCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s14;s17;s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H16N2O2S
All Atoms:41
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.4246
Area:539.947
Solvation:-3.07406
Coulombic:-32.4941
Bond Count [?]
All:28
Single:18
Double:10
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:348.419
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.77
LogP (Chemaxon):4.26

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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