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Chemical ID: 4621274

COc1ccc(cc1)C2CC(=NN2c3nc4ccc(cc4c(n3)c5ccccc5)Cl)c6cccs6

Chemical ID:

4621274

Name [?]:

6-chloro-2-[5-(4-methoxyphenyl)-3-(2-thienyl)-4,5-dihydropyrazol-1-yl]-4-phenyl-quinazoline

SMILES [?]:

COc1ccc(cc1)C2CC(=NN2c3nc4ccc(cc4c(n3)c5ccccc5)Cl)c6cccs6

InChi [?]:

InChI=1/C28H21ClN4OS/c1-34-21-12-9-18(10-13-21)25-17-24(26-8-5-15-35-26)32-33(25)28-30-23-14-11-20(29)16-22(23)27(31-28)19-6-3-2-4-7-19/h2-16,25H,17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,27,26,28,33,25,29,32,5,7,18,4,8,17,34,20,10,6,24,19,3,21,16,11,9,31,22,14,30,15,23,12,13,2,35/E:(3,4)(6,7)(9,10)(12,13)/rA:35cCOCCCCCCCCCNNCNCCCCCCCNCCCCCCClCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s9s12;s13;s14;d15;s16;d17;s18;d19;s16s20;d21;d14s22;s22;s24;d25;s26;d27;d24s28;s19;s11;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₁ClN₄OS
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	13.9738
Area:	724.261
Solvation:	-4.13271
Coulombic:	-29.5774

Bond Count [?]

All:	40
Single:	26
Double:	14
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	497.011
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.93
LogP (Chemaxon):	6.97

Name Annotations

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

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