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Chemical ID: 4160696

COc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)cc(s3)c4ccccc4

Chemical ID:

4160696

Name [?]:

N-(4-methoxyphenyl)-2-(5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-acetamide

SMILES [?]:

COc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)cc(s3)c4ccccc4

InChi [?]:

InChI=1/C21H17N3O3S/c1-27-16-9-7-15(8-10-16)23-19(25)12-24-13-22-20-17(21(24)26)11-18(28-20)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,26,25,27,24,28,5,7,4,8,20,12,14,23,6,3,17,21,10,16,18,15,9,13,11,19,2,22/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCOCCCCCCNCOCNCNCCCOCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇N₃O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1827
Area:	606.086
Solvation:	-4.96944
Coulombic:	-50.3461

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	391.444
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.37
LogP (Chemaxon):	3.22

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

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Chemical Mix	Source	External ID	Descriptor	Value