Chemical ID: 6898009

Cc1ccccc1NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)c4ccccc4
Chemical ID:
6898009
Name [?]:
2-(8-methyl-5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-N-(o-tolyl)propanamide
SMILES [?]:
Cc1ccccc1NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)c4ccccc4
InChi [?]:
InChI=1/C23H21N3O2S/c1-14-9-7-8-12-18(14)25-21(27)15(2)26-13-24-22-20(23(26)28)19(16(3)29-22)17-10-5-4-6-11-17/h4-13,15H,1-3H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,12,23,27,26,28,4,5,3,25,29,6,14,2,11,21,24,7,20,17,9,16,18,15,8,13,10,19,22/E:(5,6)(10,11)/rA:29cCCCCCCCNCOCCNCNCCCOCCSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s20;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H21N3O2S
All Atoms:50
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:12.0782
Area:607.555
Solvation:-3.11066
Coulombic:-44.9253
Bond Count [?]
All:32
Single:21
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:403.498
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.39
LogP (Chemaxon):4.08

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Descriptor Annotations

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