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Chemical ID: 6458335

c1ccc(cc1)COC(=O)CSc2c(c(c3c(n2)CCC3)c4cccnc4)C#N

Chemical ID:

6458335

Name [?]:

benzyl 2-[[3-cyano-2-(3-pyridyl)-5-azabicyclo[4.3.0]nona-2,4,10-trien-4-yl]sulfanyl]acetate

SMILES [?]:

c1ccc(cc1)COC(=O)CSc2c(c(c3c(n2)CCC3)c4cccnc4)C#N

InChi [?]:

InChI=1/C23H19N3O2S/c24-12-19-22(17-8-5-11-25-13-17)18-9-4-10-20(18)26-23(19)29-15-21(27)28-14-16-6-2-1-3-7-16/h1-3,5-8,11,13H,4,9-10,14-15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,20,24,3,5,23,21,19,25,28,27,7,11,4,22,16,14,17,9,15,13,29,26,18,10,8,12/E:(2,3)(6,7)/rA:29nCCCCCCCOCOCSCCCCCNCCCCCCCNCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s15;s22;d23;s24;d25;d22s26;s14;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉N₃O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2749
Area:	640.368
Solvation:	-3.7343
Coulombic:	-33.2974

Bond Count [?]

All:	32
Single:	21
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	401.482
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.51
LogP (Chemaxon):	4.07

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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