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Chemical ID: 7391267
Chemical ID:
7391267
Name [?]:
2-(2-hydroxyphenyl)-7-(3-isopropoxypropyl)-8-(4-methylsulfanylphenyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one
SMILES [?]:
CC(C)OCCCN1C(c2c(n[nH]c2C1=O)c3ccccc3O)c4ccc(cc4)SC
InChi [?]:
InChI=1/C24H27N3O3S/c1-15(2)30-14-6-13-27-23(16-9-11-17(31-3)12-10-16)20-21(25-26-22(20)24(27)29)18-7-4-5-8-19(18)28/h4-5,7-12,15,23,28H,6,13-14H2,1-3H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,3,31,19,20,6,18,21,25,29,26,28,7,5,2,24,27,17,22,10,11,14,9,15,12,13,8,23,16,4,30/E:(1,2)(9,10)(11,12)/rA:31cCCCOCCCNCCCNNCCOCCCCCCOCCCCCCSC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;d11;s12;d10s13;s8s14;d15;s11;s17;d18;s19;d20;d17s21;s22;s9;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27N3O3S |
All Atoms: | 58 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8596 |
Area: | 658.903 |
Solvation: | -5.61301 |
Coulombic: | -53.0854 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 437.556 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.78 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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