Chemical ID: 6877128

CCOc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)CC(C)C)C
Chemical ID:
6877128
Name [?]:
7-(4-ethoxyphenyl)-4-isobutyl-8-methyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
CCOc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)CC(C)C)C
InChi [?]:
InChI=1/C19H22N2O2S/c1-5-23-15-8-6-14(7-9-15)16-13(4)24-18-17(16)19(22)21(11-20-18)10-12(2)3/h6-9,11-12H,5,10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,23,24,2,6,8,5,9,20,18,21,11,7,4,10,14,13,15,19,17,16,3,12/E:(2,3)(6,7)(8,9)/rA:24nCCOCCCCCCCCSCCCONCNCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;s21;s21;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H22N2O2S
All Atoms:46
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.5212
Area:543.5
Solvation:-3.06628
Coulombic:-30.7755
Bond Count [?]
All:26
Single:19
Double:7
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:342.456
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.31
LogP (Chemaxon):3.95

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