Chemical ID: 6898204

CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)C
Chemical ID:
6898204
Name [?]:
2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-N-(4-ethylphenyl)-propanamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)C
InChi [?]:
InChI=1/C19H21N3O2S/c1-5-14-6-8-15(9-7-14)21-17(23)12(3)22-10-20-18-16(19(22)24)11(2)13(4)25-18/h6-10,12H,5H2,1-4H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,25,13,24,2,4,8,5,7,15,21,12,22,3,6,18,10,17,19,16,9,14,11,20,23/E:(6,7)(8,9)/rA:25cCCCCCCCCNCOCCNCNCCCOCCSCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s12;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H21N3O2S
All Atoms:46
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:11.3116
Area:565.039
Solvation:-2.81437
Coulombic:-43.6198
Bond Count [?]
All:27
Single:19
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:355.455
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.35
LogP (Chemaxon):3.91

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