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Chemical ID: 5547492

CCn1c(nnc1SCC(=O)Nc2cc(ccc2OC)C)c3cc4cccc(c4o3)OC

Chemical ID:

5547492

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2cc(ccc2OC)C)c3cc4cccc(c4o3)OC

InChi [?]:

InChI=1/C23H24N4O4S/c1-5-27-22(19-12-15-7-6-8-18(30-4)21(15)31-19)25-26-23(27)32-13-20(28)24-16-11-14(2)9-10-17(16)29-3/h6-12H,5,13H2,1-4H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,21,20,32,2,26,25,27,16,17,14,23,9,15,24,13,18,28,22,10,29,4,7,12,5,6,3,11,19,31,30,8/rA:32nCCNCNNCSCCONCCCCCCOCCCCCCCCCCOOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s15;s4;d22;s23;s24;d25;s26;d27;d24s28;s22s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄N₄O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3929
Area:	694.811
Solvation:	-5.97734
Coulombic:	-56.574

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	452.527
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.28
LogP (Chemaxon):	3.94

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