Chemical ID: 6897963

Cc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)C
Chemical ID:
6897963
Name [?]:
2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-N-(p-tolyl)propanamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)C
InChi [?]:
InChI=1/C18H19N3O2S/c1-10-5-7-14(8-6-10)20-16(22)12(3)21-9-19-17-15(18(21)23)11(2)13(4)24-17/h5-9,12H,1-4H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,24,12,23,3,7,4,6,14,2,20,11,21,5,17,9,16,18,15,8,13,10,19,22/E:(5,6)(7,8)/rA:24cCCCCCCCNCOCCNCNCCCOCCSCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H19N3O2S
All Atoms:43
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:10.702
Area:540.776
Solvation:-2.81735
Coulombic:-43.2638
Bond Count [?]
All:26
Single:18
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:341.428
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.89
LogP (Chemaxon):3.51

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Descriptor Annotations

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