Chemical ID: 6901985

Cc1ccc(cc1C)c2csc3c2c(=O)n(cn3)C(C)C(=O)C
Chemical ID:
6901985
Name [?]:
7-(3,4-dimethylphenyl)-4-(1-methyl-2-oxo-propyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
Cc1ccc(cc1C)c2csc3c2c(=O)n(cn3)C(C)C(=O)C
InChi [?]:
InChI=1/C18H18N2O2S/c1-10-5-6-14(7-11(10)2)15-8-23-17-16(15)18(22)20(9-19-17)12(3)13(4)21/h5-9,12H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,8,20,23,3,4,6,10,17,2,7,19,21,5,9,13,12,14,18,16,22,15,11/rA:23cCCCCCCCCCCSCCCONCNCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;s19;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18N2O2S
All Atoms:41
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:9.7572
Area:511.783
Solvation:-3.03736
Coulombic:-29.6815
Bond Count [?]
All:25
Single:17
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:326.414
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.09
LogP (Chemaxon):4.21

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