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Chemical ID: 5548790

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)OC)c3cc4cccc(c4o3)OC

Chemical ID:

5548790

Name [?]:

2-[[4-ethyl-5-(7-methoxybenzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)OC)c3cc4cccc(c4o3)OC

InChi [?]:

InChI=1/C22H22N4O4S/c1-4-26-21(18-12-14-6-5-7-17(29-3)20(14)30-18)24-25-22(26)31-13-19(27)23-15-8-10-16(28-2)11-9-15/h5-12H,4,13H2,1-3H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,20,31,2,25,24,26,14,18,15,17,22,9,23,13,16,27,21,10,28,4,7,12,5,6,3,11,19,30,29,8/E:(8,9)(10,11)/rA:31nCCNCNNCSCCONCCCCCCOCCCCCCCCCOOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;s4;d21;s22;s23;d24;s25;d26;d23s27;s21s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₄O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5502
Area:	673.321
Solvation:	-6.28282
Coulombic:	-55.565

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	438.501
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.84
LogP (Chemaxon):	3.48

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