Chemical ID: 5294561

CN1CCc2c(sc3c2c(=O)n(c(n3)SCC(OC)OC)c4ccc(cc4)OC)C1
Chemical ID:
5294561
Name [?]:
None
SMILES [?]:
CN1CCc2c(sc3c2c(=O)n(c(n3)SCC(OC)OC)c4ccc(cc4)OC)C1
InChi [?]:
InChI=1/C21H25N3O4S2/c1-23-10-9-15-16(11-23)30-19-18(15)20(25)24(13-5-7-14(26-2)8-6-13)21(22-19)29-12-17(27-3)28-4/h5-8,17H,9-12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,19,21,23,27,24,26,4,3,30,16,22,25,5,6,17,9,8,10,13,14,2,12,11,28,18,20,15,7/E:(3,4)(5,6)(7,8)(27,28)/rA:30cCNCCCCSCCCONCNSCCOCOCCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s13;s15;s16;s17;s18;s17;s20;s12;s22;d23;s24;d25;d22s26;s25;s28;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H25N3O4S2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:9.52709
Area:650.928
Solvation:-6.74612
Coulombic:-50.084
Bond Count [?]
All:33
Single:26
Double:7
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:447.573
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.29
LogP (Chemaxon):2.86

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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