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Chemical ID: 4161718

COc1ccc(cc1OC)c2csc3c2c(=O)n(cn3)CC(=O)Nc4cccc5c4cccc5

Chemical ID:

4161718

Name [?]:

2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(1-naphthyl)acetamide

SMILES [?]:

COc1ccc(cc1OC)c2csc3c2c(=O)n(cn3)CC(=O)Nc4cccc5c4cccc5

InChi [?]:

InChI=1/C26H21N3O4S/c1-32-21-11-10-17(12-22(21)33-2)19-14-34-25-24(19)26(31)29(15-27-25)13-23(30)28-20-9-5-7-16-6-3-4-8-18(16)20/h3-12,14-15H,13H2,1-2H3,(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,10,33,32,27,34,28,31,26,5,4,7,21,12,19,29,6,30,11,25,3,8,22,15,14,16,20,24,18,23,17,2,9,13/rA:34nCOCCCCCCOCCCSCCCONCNCCONCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s11d14;s15;d16;s16;s18;s14d19;s18;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;d31;s32;s29d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₁N₃O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	9.73367
Area:	680.523
Solvation:	-7.27941
Coulombic:	-57.2531

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	471.529
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.61
LogP (Chemaxon):	4.23

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