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Chemical ID: 6839923

Cc1ccc(cc1)C(=O)Cn2cnc3c(c2=O)c(c(s3)C)c4ccccc4

Chemical ID:

6839923

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C(=O)Cn2cnc3c(c2=O)c(c(s3)C)c4ccccc4

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,21,25,24,26,23,27,3,7,4,6,10,12,2,19,5,22,8,18,15,14,16,13,11,9,17,20/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCCCCCCCOCNCNCCCOCCSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;s11s15;d16;s15;d18;s14s19;s19;s18;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.9319
Area:	578.37
Solvation:	-3.52732
Coulombic:	-31.9751

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

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Chemical Mix	Source	External ID	Descriptor	Value