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Chemical ID: 4159235

Cc1cccc(c1C)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)OC

Chemical ID:

4159235

Name [?]:

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

SMILES [?]:

Cc1cccc(c1C)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)OC

InChi [?]:

InChI=1/C23H21N3O3S/c1-14-5-4-6-19(15(14)2)25-20(27)11-26-13-24-22-21(23(26)28)18(12-30-22)16-7-9-17(29-3)10-8-16/h4-10,12-13H,11H2,1-3H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,8,30,4,3,5,24,28,25,27,12,21,14,2,7,23,26,20,6,10,17,16,18,15,9,13,11,19,29,22/E:(7,8)(9,10)/rA:30nCCCCCCCCNCOCNCNCCCOCCSCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5811
Area:	628.31
Solvation:	-5.12663
Coulombic:	-49.7321

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	419.497
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.36
LogP (Chemaxon):	3.76

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