Chemical ID: 7391267

CC(C)OCCCN1C(c2c(n[nH]c2C1=O)c3ccccc3O)c4ccc(cc4)SC
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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