Chemical ID: 6897927

Cc1c(sc2c1c(=O)n(cn2)C(C)C(=O)Nc3ccccc3)C
Chemical ID:
6897927
Name [?]:
2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-N-phenyl-propanamide
SMILES [?]:
Cc1c(sc2c1c(=O)n(cn2)C(C)C(=O)Nc3ccccc3)C
InChi [?]:
InChI=1/C17H17N3O2S/c1-10-12(3)23-16-14(10)17(22)20(9-18-16)11(2)15(21)19-13-7-5-4-6-8-13/h4-9,11H,1-3H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,13,23,20,19,21,18,22,10,2,12,3,17,6,14,5,7,11,16,9,15,8,4/E:(5,6)(7,8)/rA:23cCCCSCCCONCNCCCONCCCCCCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s9;s12;s12;d14;s14;s16;s17;d18;s19;d20;d17s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H17N3O2S
All Atoms:40
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:10.0487
Area:514.887
Solvation:-2.82351
Coulombic:-43.5065
Bond Count [?]
All:25
Single:17
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:327.402
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.45
LogP (Chemaxon):3.05

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