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Chemical ID: 7009301

Cc1ccc(cc1)c2nc3n(n2)c(=O)c(=Cc4cn(nc4c5c(cc(cc5C)C)C)c6ccccc6)s3

Chemical ID:

7009301

Name [?]:

3-[[1-phenyl-3-(2,4,6-trimethylphenyl)-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(nc4c5c(cc(cc5C)C)C)c6ccccc6)s3

InChi [?]:

InChI=1/C30H25N5OS/c1-18-10-12-22(13-11-18)28-31-30-35(33-28)29(36)25(37-30)16-23-17-34(24-8-6-5-7-9-24)32-27(23)26-20(3)14-19(2)15-21(26)4/h5-17H,1-4H3

InChi Info:

AuxInfo=1/0/N:1,29,28,30,34,33,35,32,36,3,7,4,6,26,24,16,18,2,25,27,23,5,17,31,15,22,21,8,13,10,9,20,12,19,11,14,37/E:(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(20,21)/rA:37nCCCCCCCCNCNNCOCCCCNNCCCCCCCCCCCCCCCCS/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;d25;d22s26;s27;s25;s23;s19;s31;d32;s33;d34;d31s35;s10s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₅N₅OS
All Atoms:	62
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	15.3893
Area:	744.285
Solvation:	-3.21781
Coulombic:	-31.5394

Bond Count [?]

All:	42
Single:	27
Double:	15
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	503.619
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	7.52
LogP (Chemaxon):	8.28

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value