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Chemical ID: 7009339

Cc1ccc(cc1)c2nc3n(n2)c(=O)c(=Cc4cn(nc4c5ccc6ccccc6c5)c7ccccc7)s3

Chemical ID:

7009339

Name [?]:

3-[[3-(2-naphthyl)-1-phenyl-pyrazol-4-yl]methylene]-7-(p-tolyl)-2-thia-5,6,8-triazabicyclo[3.3.0]octa-6,8-dien-4-one

SMILES [?]:

Cc1ccc(cc1)c2nc3n(n2)c(=O)c(=Cc4cn(nc4c5ccc6ccccc6c5)c7ccccc7)s3

InChi [?]:

InChI=1/C31H21N5OS/c1-20-11-13-22(14-12-20)29-32-31-36(34-29)30(37)27(38-31)18-25-19-35(26-9-3-2-4-10-26)33-28(25)24-16-15-21-7-5-6-8-23(21)17-24/h2-19H,1H3

InChi Info:

AuxInfo=1/0/N:1,35,34,36,27,28,26,29,33,37,3,7,4,6,24,23,31,16,18,2,25,5,30,22,17,32,15,21,8,13,10,9,20,12,19,11,14,38/E:(3,4)(9,10)(11,12)(13,14)/rA:38nCCCCCCCCNCNNCOCCCCNNCCCCCCCCCCCCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s11;d13;s13;w15;s16;d17;s18;s19;s17d20;s21;s22;d23;s24;s25;d26;s27;d28;d25s29;d22s30;s19;s32;d33;s34;d35;d32s36;s10s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₂₁N₅OS
All Atoms:	59
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	15.5316
Area:	760.906
Solvation:	-3.49106
Coulombic:	-32.6505

Bond Count [?]

All:	44
Single:	27
Double:	17
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	511.598
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	7.48
LogP (Chemaxon):	7.88

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