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Chemical ID: 7009348

c1ccc(cc1)n2cc(c(n2)c3ccc4ccccc4c3)C=c5c(=O)n6c(s5)nc(n6)c7cccnc7

Chemical ID:

7009348

Name [?]:

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

SMILES [?]:

c1ccc(cc1)n2cc(c(n2)c3ccc4ccccc4c3)C=c5c(=O)n6c(s5)nc(n6)c7cccnc7

InChi [?]:

InChI=1/C29H18N6OS/c36-28-25(37-29-31-27(33-35(28)29)22-9-6-14-30-17-22)16-23-18-34(24-10-2-1-3-11-24)32-26(23)21-13-12-19-7-4-5-8-20(19)15-21/h1-18H

InChi Info:

AuxInfo=1/0/N:1,2,6,17,18,34,16,19,33,3,5,14,13,35,21,22,37,8,15,20,12,32,9,4,23,10,30,24,27,36,29,11,31,7,26,25,28/E:(2,3)(10,11)/rA:37nCCCCCCNCCCNCCCCCCCCCCCCCONCSNCNCCCCNC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s10;s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s9;w22;s23;d24;s24;s26;s23s27;d27;s29;s26d30;s30;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₁₈N₆OS
All Atoms:	55
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1672
Area:	731.11
Solvation:	-4.11053
Coulombic:	-35.4927

Bond Count [?]

All:	43
Single:	26
Double:	17
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	498.559
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	5.79
LogP (Chemaxon):	6.1

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value