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Chemical ID: 6839920

Cc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)CC(=O)c4ccccc4)C

Chemical ID:

6839920

Name [?]:

8-methyl-4-phenacyl-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one

SMILES [?]:

Cc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)CC(=O)c4ccccc4)C

InChi [?]:

InChI=1/C22H18N2O2S/c1-14-8-10-17(11-9-14)19-15(2)27-21-20(19)22(26)24(13-23-21)12-18(25)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,27,24,23,25,22,26,3,7,4,6,18,16,2,9,21,5,19,8,12,11,13,17,15,20,14,10/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCCCCCCCCSCCCONCNCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;d19;s19;s21;d22;s23;d24;d21s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈N₂O₂S
All Atoms:	45
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8385
Area:	574.188
Solvation:	-3.51617
Coulombic:	-31.957

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	374.457
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.66
LogP (Chemaxon):	4.18

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value