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Chemical ID: 7165163

Cc1cc(n(n1)C)c2c3c(n(n2)c4ccccc4)OC(=C(C3c5ccc(s5)Br)C#N)N

Chemical ID:

7165163

Name [?]:

4-amino-2-(5-bromo-2-thienyl)-9-(2,5-dimethylpyrazol-3-yl)-7-phenyl-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile

SMILES [?]:

Cc1cc(n(n1)C)c2c3c(n(n2)c4ccccc4)OC(=C(C3c5ccc(s5)Br)C#N)N

InChi [?]:

InChI=1/C22H17BrN6OS/c1-12-10-15(28(2)26-12)20-19-18(16-8-9-17(23)31-16)14(11-24)21(25)30-22(19)29(27-20)13-6-4-3-5-7-13/h3-10,18H,25H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,7,16,15,17,14,18,24,25,3,29,2,13,21,4,23,26,22,9,8,20,10,28,30,31,6,12,5,11,19,27/E:(4,5)(6,7)/rA:31cCCCCNNCCCCNNCCCCCCOCCCCCCCSBrCNN/rB:s1;s2;d3;s4;d2s5;s5;s4;s8;d9;s10;d8s11;s11;s13;d14;s15;d16;d13s17;s10;s19;d20;s9s21;s22;d23;s24;d25;s23s26;s26;s21;t29;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇BrN₆OS
All Atoms:	48
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	11.4833
Area:	620.695
Solvation:	-4.03409
Coulombic:	-37.5685

Bond Count [?]

All:	35
Single:	24
Double:	10
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	493.38
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.92
LogP (Chemaxon):	3.49

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